N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C31H38N8O3 — CID 142304271

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 142304271) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 142304271
• Molecular Formula: C31H38N8O3
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(C)cc(=O)n(-c4ccc(N(C)C)cc4)c3n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H38N8O3/c1-9-28(40)33-24-17-25(27(42-8)18-26(24)38(7)15-14-36(3)4)34-31-32-19-23-20(2)16-29(41)39(30(23)35-31)22-12-10-21(11-13-22)37(5)6/h9-13,16-19H,1,14-15H2,2-8H3,(H,33,40)(H,32,34,35)
• InChIKey: YJPDOULRVUINPY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 142304271) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(C)cc(=O)n(-c4ccc(N(C)C)cc4)c3n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is YJPDOULRVUINPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-9-28(40)33-24-17-25(27(42-8)18-26(24)38(7)15-14-36(3)4)34-31-32-19-23-20(2)16-29(41)39(30(23)35-31)22-12-10-21(11-13-22)37(5)6/h9-13,16-19H,1,14-15H2,2-8H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 570.70 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[4-(dimethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 142304271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).