4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C32H40N8O3 — CID 171098604

About 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 171098604) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 171098604
• Molecular Formula: C32H40N8O3
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.32
• IUPAC Name: 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(CCCC=O)CC3)cc2)nc1Nc1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C32H40N8O3/c1-3-15-33-30(42)26-22-34-31(38-29(26)37-27-12-7-23-13-14-32(43,4-2)28(23)36-27)35-24-8-10-25(11-9-24)40-19-17-39(18-20-40)16-5-6-21-41/h3,7-12,21-22,43H,1,4-6,13-20H2,2H3,(H,33,42)(H2,34,35,36,37,38)/t32-/m1/s1
• InChIKey: QJOLUDBHVLWYRN-JGCGQSQUSA-N
• XLogP: 3.92
• TPSA: 135.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 171098604) is 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(CCCC=O)CC3)cc2)nc1Nc1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is QJOLUDBHVLWYRN-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-3-15-33-30(42)26-22-34-31(38-29(26)37-27-12-7-23-13-14-32(43,4-2)28(23)36-27)35-24-8-10-25(11-9-24)40-19-17-39(18-20-40)16-5-6-21-41/h3,7-12,21-22,43H,1,4-6,13-20H2,2H3,(H,33,42)(H2,34,35,36,37,38)/t32-/m1/s1.

What are the key properties of 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 584.73 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 171098604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).