N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C31H37N7O2 — CID 163855347

About N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 163855347) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 163855347
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C3=CN=C4C=CC=CC4(C)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C31H37N7O2/c1-6-29(39)34-24-17-25(27(40-5)18-26(24)38-15-11-22(12-16-38)37(3)4)36-30-32-14-10-23(35-30)21-19-31(2)13-8-7-9-28(31)33-20-21/h6-10,13-14,17-18,20,22H,1,11-12,15-16,19H2,2-5H3,(H,34,39)(H,32,35,36)
• InChIKey: OXUOYVWPWJHNNU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 163855347) is N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C3=CN=C4C=CC=CC4(C)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is OXUOYVWPWJHNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-6-29(39)34-24-17-25(27(40-5)18-26(24)38-15-11-22(12-16-38)37(3)4)36-30-32-14-10-23(35-30)21-19-31(2)13-8-7-9-28(31)33-20-21/h6-10,13-14,17-18,20,22H,1,11-12,15-16,19H2,2-5H3,(H,34,39)(H,32,35,36).

What are the key properties of N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 539.68 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(4a-methyl-4H-quinolin-3-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 163855347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).