N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C29H34N8O3 — CID 154584064

About N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 154584064) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 154584064
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(C)=O)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H34N8O3/c1-8-26(39)32-22-14-23(25(40-7)15-24(22)36(5)12-11-35(3)4)33-29-31-17-21(18(2)38)27(34-29)20-13-19-9-10-37(6)28(19)30-16-20/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,39)(H,31,33,34)
• InChIKey: BXILVRXAZNCCSR-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
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-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 154584064) is N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(C)=O)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is BXILVRXAZNCCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-8-26(39)32-22-14-23(25(40-7)15-24(22)36(5)12-11-35(3)4)33-29-31-17-21(18(2)38)27(34-29)20-13-19-9-10-37(6)28(19)30-16-20/h8-10,13-17H,1,11-12H2,2-7H3,(H,32,39)(H,31,33,34).

What are the key properties of N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 542.64 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-acetyl-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 154584064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).