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

C31H41N9O3 — CID 126670451

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 126670451) has the molecular formula C31H41N9O3 and a molecular weight of 587.73 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 126670451
• Molecular Formula: C31H41N9O3
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.33
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(N(C)C)c(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H41N9O3/c1-10-28(41)33-21-17-22(27(43-9)18-25(21)38(8)16-15-36(4)5)34-30-32-19-26(37(6)7)29(35-30)40-24-14-12-11-13-23(24)39(20(2)3)31(40)42/h10-14,17-20H,1,15-16H2,2-9H3,(H,33,41)(H,32,34,35)
• InChIKey: KHAODIFYAHAIGC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 112.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 126670451) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(N(C)C)c(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is KHAODIFYAHAIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O3/c1-10-28(41)33-21-17-22(27(43-9)18-25(21)38(8)16-15-36(4)5)34-30-32-19-26(37(6)7)29(35-30)40-24-14-12-11-13-23(24)39(20(2)3)31(40)42/h10-14,17-20H,1,15-16H2,2-9H3,(H,33,41)(H,32,34,35).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 587.73 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-(dimethylamino)-4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 126670451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).