(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol

C29H35F2N7O — CID 146603899

About (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol

(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol (PubChem CID 146603899) has the molecular formula C29H35F2N7O and a molecular weight of 535.64 g/mol. Its IUPAC name is (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol.

Molecular Properties

• Compound Name: (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol
• PubChem CID: 146603899
• Molecular Formula: C29H35F2N7O
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.29
• IUPAC Name: (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](O)C5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C29H35F2N7O/c1-16(2)37-10-8-19(9-11-37)28(39)20-6-7-25(32-14-20)35-29-33-15-23(31)26(36-29)21-12-22(30)27-24(13-21)38(17(3)4)18(5)34-27/h6-7,12-17,19,28,39H,8-11H2,1-5H3,(H,32,33,35,36)/t28-/m0/s1
• InChIKey: UVXRUAIHIILZFK-NDEPHWFRSA-N
• XLogP: 5.95
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol (CID 146603899) is (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol.

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

The canonical SMILES for (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](O)C5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol?

The InChIKey is UVXRUAIHIILZFK-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35F2N7O/c1-16(2)37-10-8-19(9-11-37)28(39)20-6-7-25(32-14-20)35-29-33-15-23(31)26(36-29)21-12-22(30)27-24(13-21)38(17(3)4)18(5)34-27/h6-7,12-17,19,28,39H,8-11H2,1-5H3,(H,32,33,35,36)/t28-/m0/s1.

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

(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol has a molecular weight of 535.64 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol is sourced from PubChem (CID 146603899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).