N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C31H39N7O4 — CID 155045347

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155045347) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155045347
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(N4CCCC(O)C4)cc3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H39N7O4/c1-6-29(40)33-25-18-26(28(42-5)19-27(25)37(4)17-16-36(2)3)35-31-32-14-13-24(34-31)30(41)21-9-11-22(12-10-21)38-15-7-8-23(39)20-38/h6,9-14,18-19,23,39H,1,7-8,15-17,20H2,2-5H3,(H,33,40)(H,32,34,35)
• InChIKey: PCYTYHUAMQWLPJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155045347) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccc(N4CCCC(O)C4)cc3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is PCYTYHUAMQWLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-6-29(40)33-25-18-26(28(42-5)19-27(25)37(4)17-16-36(2)3)35-31-32-14-13-24(34-31)30(41)21-9-11-22(12-10-21)38-15-7-8-23(39)20-38/h6,9-14,18-19,23,39H,1,7-8,15-17,20H2,2-5H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 573.70 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[4-(3-hydroxypiperidin-1-yl)benzoyl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155045347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).