4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide

C28H32N8O2 — CID 155204475

About 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide

4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide (PubChem CID 155204475) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide
• PubChem CID: 155204475
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide
• SMILES: C#CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2c(n1)[C@@](C)(O)CC2
• InChI: InChI=1S/C28H32N8O2/c1-4-13-29-26(37)22-18-30-27(31-20-6-8-21(9-7-20)36-16-14-35(3)15-17-36)34-25(22)33-23-10-5-19-11-12-28(2,38)24(19)32-23/h1,5-10,18,38H,11-17H2,2-3H3,(H,29,37)(H2,30,31,32,33,34)/t28-/m0/s1
• InChIKey: LNJVMZXKGMDPGP-NDEPHWFRSA-N
• XLogP: 2.63
• TPSA: 118.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide (CID 155204475) is 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide is C#CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2c(n1)[C@@](C)(O)CC2.

What is the InChIKey of 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide?

The InChIKey is LNJVMZXKGMDPGP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-4-13-29-26(37)22-18-30-27(31-20-6-8-21(9-7-20)36-16-14-35(3)15-17-36)34-25(22)33-23-10-5-19-11-12-28(2,38)24(19)32-23/h1,5-10,18,38H,11-17H2,2-3H3,(H,29,37)(H2,30,31,32,33,34)/t28-/m0/s1.

What are the key properties of 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide?

4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide is sourced from PubChem (CID 155204475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).