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

C84H104N24O11S3 — CID 159884069

IUPACbis(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
SMILESCCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.CCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.COC(C)C(=O)OC(C)C(=O)OC(C)C(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIInChI=1S/C32H40N8O7S.2C26H32N8O2S/c1-18-16-26(38-37-18)34-25-17-27(36-32(35-25)48-24-10-8-23(9-11-24)33-28(41)22-6-7-22)39-12-14-40(15-13-39)29(42)19(2)46-31(44)21(4)47-30(43)20(3)45-5;2*1-3-4-24(35)34-13-11-33(12-14-34)23-16-21(28-22-15-17(2)31-32-22)29-26(30-23)37-20-9-7-19(8-10-20)27-25(36)18-5-6-18/h8-11,16-17,19-22H,6-7,12-15H2,1-5H3,(H,33,41)(H2,34,35,36,37,38);2*7-10,15-16,18H,3-6,11-14H2,1-2H3,(H,27,36)(H2,28,29,30,31,32)
InChIKeyNTXDIWUAOUORST-UHFFFAOYSA-N
MW1722.11 g/mol
LogP11.70
Rot. Bonds31

About 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

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 (PubChem CID 159884069) has the molecular formula C84H104N24O11S3 and a molecular weight of 1722.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159884069
Molecular FormulaC84H104N24O11S3
Molecular Weight1722.11 g/mol
Exact Mass1720.75
IUPAC Namebis(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
SMILESCCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.CCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.COC(C)C(=O)OC(C)C(=O)OC(C)C(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIInChI=1S/C32H40N8O7S.2C26H32N8O2S/c1-18-16-26(38-37-18)34-25-17-27(36-32(35-25)48-24-10-8-23(9-11-24)33-28(41)22-6-7-22)39-12-14-40(15-13-39)29(42)19(2)46-31(44)21(4)47-30(43)20(3)45-5;2*1-3-4-24(35)34-13-11-33(12-14-34)23-16-21(28-22-15-17(2)31-32-22)29-26(30-23)37-20-9-7-19(8-10-20)27-25(36)18-5-6-18/h8-11,16-17,19-22H,6-7,12-15H2,1-5H3,(H,33,41)(H2,34,35,36,37,38);2*7-10,15-16,18H,3-6,11-14H2,1-2H3,(H,27,36)(H2,28,29,30,31,32)
InChIKeyNTXDIWUAOUORST-UHFFFAOYSA-N
XLogP11.70
TPSA419.25 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001722.11
LogP ≤ 511.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze 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 with MolForge

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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
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
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-[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
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-[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-hydroxyethyl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 10254680
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
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
N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 23545849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.CCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.COC(C)C(=O)OC(C)C(=O)OC(C)C(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.
What is the InChIKey of 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?
The InChIKey is NTXDIWUAOUORST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O7S.2C26H32N8O2S/c1-18-16-26(38-37-18)34-25-17-27(36-32(35-25)48-24-10-8-23(9-11-24)33-28(41)22-6-7-22)39-12-14-40(15-13-39)29(42)19(2)46-31(44)21(4)47-30(43)20(3)45-5;2*1-3-4-24(35)34-13-11-33(12-14-34)23-16-21(28-22-15-17(2)31-32-22)29-26(30-23)37-20-9-7-19(8-10-20)27-25(36)18-5-6-18/h8-11,16-17,19-22H,6-7,12-15H2,1-5H3,(H,33,41)(H2,34,35,36,37,38);2*7-10,15-16,18H,3-6,11-14H2,1-2H3,(H,27,36)(H2,28,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 1722.11 g/mol, XLogP of 11.70, 31 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159884069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).