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

C99H124N24O30S3 — CID 158662709

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-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 (PubChem CID 158662709) has the molecular formula C99H124N24O30S3 and a molecular weight of 2226.42 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158662709
• Molecular Formula: C99H124N24O30S3
• Molecular Weight: 2226.42 g/mol
• Exact Mass: 2224.81
• IUPAC Name: 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
• SMILES: COCCOCCOCCOCC(=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
• InChI: InChI=1S/C38H42N8O18S.C31H42N8O6S.C30H40N8O6S/c1-22-12-27(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/h4-7,12-13,23,47H,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)
• InChIKey: ICYNFYSSUKPWPI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 655.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 48
• Rotatable Bonds: 57
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.42
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	48

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'}

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?

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 (CID 158662709) 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.

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?

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 is COCCOCCOCCOCC(=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?

The InChIKey is ICYNFYSSUKPWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O18S.C31H42N8O6S.C30H40N8O6S/c1-22-12-27(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/h4-7,12-13,23,47H,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-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 has a molecular weight of 2226.42 g/mol, XLogP of 5.30, 57 rotatable bonds, 11 hydrogen bond donors, and 48 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 is sourced from PubChem (CID 158662709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).