N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C30H36F2N8O2 — CID 175138312

About N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175138312) has the molecular formula C30H36F2N8O2 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175138312
• Molecular Formula: C30H36F2N8O2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1NCCCN(C)C
• InChI: InChI=1S/C30H36F2N8O2/c1-8-27(41)36-23-14-24(26(42-7)15-22(23)33-10-9-11-39(5)6)37-30-34-16-21(32)28(38-30)19-12-20(31)29-25(13-19)40(17(2)3)18(4)35-29/h8,12-17,33H,1,9-11H2,2-7H3,(H,36,41)(H,34,37,38)
• InChIKey: LARKZHJFYUOJBR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 109.23 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	578.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 175138312) is N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1NCCCN(C)C.

What is the InChIKey of N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is LARKZHJFYUOJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O2/c1-8-27(41)36-23-14-24(26(42-7)15-22(23)33-10-9-11-39(5)6)37-30-34-16-21(32)28(38-30)19-12-20(31)29-25(13-19)40(17(2)3)18(4)35-29/h8,12-17,33H,1,9-11H2,2-7H3,(H,36,41)(H,34,37,38).

What are the key properties of N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 578.67 g/mol, XLogP of 5.90, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propylamino]-5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175138312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).