N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C146H198N32O44S4 — CID 158970077

IUPACN-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCOCCOCCOCCOCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.Cc1cc(Nc2cc(N3CCN(C(=O)COCCOCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C47H74N8O14S.C38H42N8O18S.C31H42N8O6S.C30H40N8O6S/c1-38-35-43(53-52-38)49-42-36-44(51-47(50-42)70-41-7-5-40(6-8-41)48-46(57)39-3-4-39)54-9-11-55(12-10-54)45(56)37-69-34-33-68-32-31-67-30-29-66-28-27-65-26-25-64-24-23-63-22-21-62-20-19-61-18-17-60-16-15-59-14-13-58-2;1-22-12-27(44-43-22)40-26-13-28(42-37(41-26)65-25-6-4-24(5-7-25)39-36(55)23-2-3-23)45-8-10-46(11-9-45)38(56)63-20-34(53)61-18-32(51)59-16-30(49)57-14-29(48)58-15-31(50)60-17-33(52)62-19-35(54)64-21-47;1-22-19-27(37-36-22)33-26-20-28(35-31(34-26)46-25-7-5-24(6-8-25)32-30(41)23-3-4-23)38-9-11-39(12-10-38)29(40)21-45-18-17-44-16-15-43-14-13-42-2;1-21-18-26(36-35-21)32-25-19-27(34-30(33-25)45-24-6-4-23(5-7-24)31-29(41)22-2-3-22)37-8-10-38(11-9-37)28(40)20-44-17-16-43-15-14-42-13-12-39/h5-8,35-36,39H,3-4,9-34,37H2,1-2H3,(H,48,57)(H2,49,50,51,52,53);4-7,12-13,23,47H,2-3,8-11,14-21H2,1H3,(H,39,55)(H2,40,41,42,43,44);5-8,19-20,23H,3-4,9-18,21H2,1-2H3,(H,32,41)(H2,33,34,35,36,37);4-7,18-19,22,39H,2-3,8-17,20H2,1H3,(H,31,41)(H2,32,33,34,35,36)
InChIKeyJNRUVOUHZXOGOT-UHFFFAOYSA-N
MW3233.64 g/mol
LogP8.53
Rot. Bonds99

About N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 158970077) has the molecular formula C146H198N32O44S4 and a molecular weight of 3233.64 g/mol. Its IUPAC name is N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID158970077
Molecular FormulaC146H198N32O44S4
Molecular Weight3233.64 g/mol
Exact Mass3231.31
IUPAC NameN-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCOCCOCCOCCOCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.Cc1cc(Nc2cc(N3CCN(C(=O)COCCOCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C47H74N8O14S.C38H42N8O18S.C31H42N8O6S.C30H40N8O6S/c1-38-35-43(53-52-38)49-42-36-44(51-47(50-42)70-41-7-5-40(6-8-41)48-46(57)39-3-4-39)54-9-11-55(12-10-54)45(56)37-69-34-33-68-32-31-67-30-29-66-28-27-65-26-25-64-24-23-63-22-21-62-20-19-61-18-17-60-16-15-59-14-13-58-2;1-22-12-27(44-43-22)40-26-13-28(42-37(41-26)65-25-6-4-24(5-7-25)39-36(55)23-2-3-23)45-8-10-46(11-9-45)38(56)63-20-34(53)61-18-32(51)59-16-30(49)57-14-29(48)58-15-31(50)60-17-33(52)62-19-35(54)64-21-47;1-22-19-27(37-36-22)33-26-20-28(35-31(34-26)46-25-7-5-24(6-8-25)32-30(41)23-3-4-23)38-9-11-39(12-10-38)29(40)21-45-18-17-44-16-15-43-14-13-42-2;1-21-18-26(36-35-21)32-25-19-27(34-30(33-25)45-24-6-4-23(5-7-24)31-29(41)22-2-3-22)37-8-10-38(11-9-37)28(40)20-44-17-16-43-15-14-42-13-12-39/h5-8,35-36,39H,3-4,9-34,37H2,1-2H3,(H,48,57)(H2,49,50,51,52,53);4-7,12-13,23,47H,2-3,8-11,14-21H2,1H3,(H,39,55)(H2,40,41,42,43,44);5-8,19-20,23H,3-4,9-18,21H2,1-2H3,(H,32,41)(H2,33,34,35,36,37);4-7,18-19,22,39H,2-3,8-17,20H2,1H3,(H,31,41)(H2,32,33,34,35,36)
InChIKeyJNRUVOUHZXOGOT-UHFFFAOYSA-N
XLogP8.53
TPSA885.72 Ų
H-Bond Donors14
H-Bond Acceptors68
Rotatable Bonds99
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003233.64
LogP ≤ 58.53
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887
bis(N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide);[1-[1-[4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
CID 159884069
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
N-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10254680
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10345093
N-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10481248
N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 23545849
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 25073979
N-[4-[4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;molecular hydrogen
CID 161481941
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 158970077) is N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is COCCOCCOCCOCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.Cc1cc(Nc2cc(N3CCN(C(=O)COCCOCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is JNRUVOUHZXOGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N8O14S.C38H42N8O18S.C31H42N8O6S.C30H40N8O6S/c1-38-35-43(53-52-38)49-42-36-44(51-47(50-42)70-41-7-5-40(6-8-41)48-46(57)39-3-4-39)54-9-11-55(12-10-54)45(56)37-69-34-33-68-32-31-67-30-29-66-28-27-65-26-25-64-24-23-63-22-21-62-20-19-61-18-17-60-16-15-59-14-13-58-2;1-22-12-27(44-43-22)40-26-13-28(42-37(41-26)65-25-6-4-24(5-7-25)39-36(55)23-2-3-23)45-8-10-46(11-9-45)38(56)63-20-34(53)61-18-32(51)59-16-30(49)57-14-29(48)58-15-31(50)60-17-33(52)62-19-35(54)64-21-47;1-22-19-27(37-36-22)33-26-20-28(35-31(34-26)46-25-7-5-24(6-8-25)32-30(41)23-3-4-23)38-9-11-39(12-10-38)29(40)21-45-18-17-44-16-15-43-14-13-42-2;1-21-18-26(36-35-21)32-25-19-27(34-30(33-25)45-24-6-4-23(5-7-24)31-29(41)22-2-3-22)37-8-10-38(11-9-37)28(40)20-44-17-16-43-15-14-42-13-12-39/h5-8,35-36,39H,3-4,9-34,37H2,1-2H3,(H,48,57)(H2,49,50,51,52,53);4-7,12-13,23,47H,2-3,8-11,14-21H2,1H3,(H,39,55)(H2,40,41,42,43,44);5-8,19-20,23H,3-4,9-18,21H2,1-2H3,(H,32,41)(H2,33,34,35,36,37);4-7,18-19,22,39H,2-3,8-17,20H2,1H3,(H,31,41)(H2,32,33,34,35,36).
What are the key properties of N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 3233.64 g/mol, XLogP of 8.53, 99 rotatable bonds, 14 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate;N-[4-[4-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 158970077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).