(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

C28H31F2N7O — CID 146603874

About (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (PubChem CID 146603874) has the molecular formula C28H31F2N7O and a molecular weight of 519.60 g/mol. Its IUPAC name is (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
• PubChem CID: 146603874
• Molecular Formula: C28H31F2N7O
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.26
• IUPAC Name: (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
• SMILES: CCN1CC=C(C(O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C28H31F2N7O/c1-5-36-10-8-18(9-11-36)27(38)19-6-7-24(31-14-19)34-28-32-15-22(30)25(35-28)20-12-21(29)26-23(13-20)37(16(2)3)17(4)33-26/h6-8,12-16,27,38H,5,9-11H2,1-4H3,(H,31,32,34,35)
• InChIKey: CTGSIBJWCMPCJD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?

The IUPAC name of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (CID 146603874) is (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

What is the SMILES notation for (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?

The canonical SMILES for (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is CCN1CC=C(C(O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.

What is the InChIKey of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?

The InChIKey is CTGSIBJWCMPCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O/c1-5-36-10-8-18(9-11-36)27(38)19-6-7-24(31-14-19)34-28-32-15-22(30)25(35-28)20-12-21(29)26-23(13-20)37(16(2)3)17(4)33-26/h6-8,12-16,27,38H,5,9-11H2,1-4H3,(H,31,32,34,35).

What are the key properties of (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?

(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol has a molecular weight of 519.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is sourced from PubChem (CID 146603874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).