(1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol

C30H37F2N7O — CID 153493346

About (1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol

(1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol (PubChem CID 153493346) has the molecular formula C30H37F2N7O and a molecular weight of 549.67 g/mol. Its IUPAC name is (1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol
• PubChem CID: 153493346
• Molecular Formula: C30H37F2N7O
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: (1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol
• SMILES: CCN1CCC([C@](O)(CC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C30H37F2N7O/c1-6-30(40,21-10-12-38(7-2)13-11-21)22-8-9-26(33-16-22)36-29-34-17-24(32)27(37-29)20-14-23(31)28-25(15-20)39(18(3)4)19(5)35-28/h8-9,14-18,21,40H,6-7,10-13H2,1-5H3,(H,33,34,36,37)/t30-/m1/s1
• InChIKey: AEKICLNNVPAEKM-SSEXGKCCSA-N
• XLogP: 6.13
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol (CID 153493346) is (1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol.

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

The canonical SMILES for (1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol is CCN1CCC([C@](O)(CC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.

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

The InChIKey is AEKICLNNVPAEKM-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H37F2N7O/c1-6-30(40,21-10-12-38(7-2)13-11-21)22-8-9-26(33-16-22)36-29-34-17-24(32)27(37-29)20-14-23(31)28-25(15-20)39(18(3)4)19(5)35-28/h8-9,14-18,21,40H,6-7,10-13H2,1-5H3,(H,33,34,36,37)/t30-/m1/s1.

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

(1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol has a molecular weight of 549.67 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol is sourced from PubChem (CID 153493346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).