4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C29H35N7O2 — CID 156524074

About 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 156524074) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 156524074
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2c(c1)[C@@](C)(O)CC2
• InChI: InChI=1S/C29H35N7O2/c1-4-13-30-27(37)24-19-31-28(33-21-7-9-23(10-8-21)36-16-14-35(3)15-17-36)34-26(24)32-22-6-5-20-11-12-29(2,38)25(20)18-22/h4-10,18-19,38H,1,11-17H2,2-3H3,(H,30,37)(H2,31,32,33,34)/t29-/m0/s1
• InChIKey: UNGJAQXFVQHDSX-LJAQVGFWSA-N
• XLogP: 3.79
• TPSA: 105.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 156524074) is 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2c(c1)[C@@](C)(O)CC2.

What is the InChIKey of 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is UNGJAQXFVQHDSX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-4-13-30-27(37)24-19-31-28(33-21-7-9-23(10-8-21)36-16-14-35(3)15-17-36)34-26(24)32-22-6-5-20-11-12-29(2,38)25(20)18-22/h4-10,18-19,38H,1,11-17H2,2-3H3,(H,30,37)(H2,31,32,33,34)/t29-/m0/s1.

What are the key properties of 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?

4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 156524074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).