N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C31H41FN8O2 — CID 145449383

About N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 145449383) has the molecular formula C31H41FN8O2 and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 145449383
• Molecular Formula: C31H41FN8O2
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.33
• IUPAC Name: N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4c(c3)N(C(C)C)C(C)N4)n2)c(OC)cc1N(C)CCN(C)CC
• InChI: InChI=1S/C31H41FN8O2/c1-9-29(41)35-24-17-25(28(42-8)18-26(24)39(7)14-13-38(6)10-2)37-31-33-12-11-23(36-31)21-15-22(32)30-27(16-21)40(19(3)4)20(5)34-30/h9,11-12,15-20,34H,1,10,13-14H2,2-8H3,(H,35,41)(H,33,36,37)
• InChIKey: AYTQZDFZQZICEB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 97.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 145449383) is N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4c(c3)N(C(C)C)C(C)N4)n2)c(OC)cc1N(C)CCN(C)CC.

What is the InChIKey of N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is AYTQZDFZQZICEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN8O2/c1-9-29(41)35-24-17-25(28(42-8)18-26(24)39(7)14-13-38(6)10-2)37-31-33-12-11-23(36-31)21-15-22(32)30-27(16-21)40(19(3)4)20(5)34-30/h9,11-12,15-20,34H,1,10,13-14H2,2-8H3,(H,35,41)(H,33,36,37).

What are the key properties of N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 576.72 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 145449383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).