N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide

C28H31N9O — CID 130398645

About N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide

N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide (PubChem CID 130398645) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
• PubChem CID: 130398645
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3nn(C)c4ccccc34)n2)c(C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H31N9O/c1-7-25(38)31-22-15-21(18(2)14-24(22)36(5)13-12-35(3)4)32-28-30-17-19(16-29)26(33-28)27-20-10-8-9-11-23(20)37(6)34-27/h7-11,14-15,17H,1,12-13H2,2-6H3,(H,31,38)(H,30,32,33)
• InChIKey: DYGSNQFYRHSZMT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 115.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide (CID 130398645) is N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3nn(C)c4ccccc34)n2)c(C)cc1N(C)CCN(C)C.

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

The InChIKey is DYGSNQFYRHSZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-7-25(38)31-22-15-21(18(2)14-24(22)36(5)13-12-35(3)4)32-28-30-17-19(16-29)26(33-28)27-20-10-8-9-11-23(20)37(6)34-27/h7-11,14-15,17H,1,12-13H2,2-6H3,(H,31,38)(H,30,32,33).

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

N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide has a molecular weight of 509.62 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 130398645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).