1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide

C53H56N10O6S — CID 172875581

About 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide

1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 172875581) has the molecular formula C53H56N10O6S and a molecular weight of 961.16 g/mol. Its IUPAC name is 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
• PubChem CID: 172875581
• Molecular Formula: C53H56N10O6S
• Molecular Weight: 961.16 g/mol
• Exact Mass: 960.41
• IUPAC Name: 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCNC(=O)c2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H56N10O6S/c1-31(33-15-17-34(18-16-33)47-32(2)58-30-70-47)59-51(68)44-25-39(64)28-63(44)52(69)48(53(3,4)5)62-46(65)14-9-23-54-49(66)35-19-21-36(22-20-35)50(67)61-38-11-8-10-37(24-38)60-45-26-43(56-29-57-45)41-27-55-42-13-7-6-12-40(41)42/h6-8,10-13,15-22,24,26-27,29-31,39,44,48,55,64H,9,14,23,25,28H2,1-5H3,(H,54,66)(H,59,68)(H,61,67)(H,62,65)(H,56,57,60)
• InChIKey: VKIHBXFTEAZOLM-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 223.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.16
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide (CID 172875581) is 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCNC(=O)c2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1.

What is the InChIKey of 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?

The InChIKey is VKIHBXFTEAZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N10O6S/c1-31(33-15-17-34(18-16-33)47-32(2)58-30-70-47)59-51(68)44-25-39(64)28-63(44)52(69)48(53(3,4)5)62-46(65)14-9-23-54-49(66)35-19-21-36(22-20-35)50(67)61-38-11-8-10-37(24-38)60-45-26-43(56-29-57-45)41-27-55-42-13-7-6-12-40(41)42/h6-8,10-13,15-22,24,26-27,29-31,39,44,48,55,64H,9,14,23,25,28H2,1-5H3,(H,54,66)(H,59,68)(H,61,67)(H,62,65)(H,56,57,60).

What are the key properties of 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?

1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 961.16 g/mol, XLogP of 7.93, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 172875581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).