N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide

C26H29IN8O — CID 165033554

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide (PubChem CID 165033554) has the molecular formula C26H29IN8O and a molecular weight of 596.48 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
• PubChem CID: 165033554
• Molecular Formula: C26H29IN8O
• Molecular Weight: 596.48 g/mol
• Exact Mass: 596.15
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(I)cccn34)n2)c(C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H29IN8O/c1-6-24(36)30-21-15-20(17(2)14-22(21)34(5)13-12-33(3)4)32-26-28-10-9-19(31-26)23-16-29-25-18(27)8-7-11-35(23)25/h6-11,14-16H,1,12-13H2,2-5H3,(H,30,36)(H,28,31,32)
• InChIKey: NAMJTPRKFUOZRE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide (CID 165033554) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(I)cccn34)n2)c(C)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?

The InChIKey is NAMJTPRKFUOZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IN8O/c1-6-24(36)30-21-15-20(17(2)14-22(21)34(5)13-12-33(3)4)32-26-28-10-9-19(31-26)23-16-29-25-18(27)8-7-11-35(23)25/h6-11,14-16H,1,12-13H2,2-5H3,(H,30,36)(H,28,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide has a molecular weight of 596.48 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(8-iodoimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 165033554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).