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

C29H32F2N8 — CID 146604114

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

(2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile (PubChem CID 146604114) has the molecular formula C29H32F2N8 and a molecular weight of 530.63 g/mol. Its IUPAC name is (2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile.

Molecular Properties

• Compound Name: (2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile
• PubChem CID: 146604114
• Molecular Formula: C29H32F2N8
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.27
• IUPAC Name: (2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile
• SMILES: CCN1CCC([C@@H](C#N)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C29H32F2N8/c1-5-38-10-8-19(9-11-38)22(14-32)20-6-7-26(33-15-20)36-29-34-16-24(31)27(37-29)21-12-23(30)28-25(13-21)39(17(2)3)18(4)35-28/h6-7,12-13,15-17,19,22H,5,8-11H2,1-4H3,(H,33,34,36,37)/t22-/m1/s1
• InChIKey: YMBJAYMIUUIXDK-JOCHJYFZSA-N
• XLogP: 6.14
• TPSA: 95.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile (CID 146604114) is (2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile.

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

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

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

The InChIKey is YMBJAYMIUUIXDK-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32F2N8/c1-5-38-10-8-19(9-11-38)22(14-32)20-6-7-26(33-15-20)36-29-34-16-24(31)27(37-29)21-12-23(30)28-25(13-21)39(17(2)3)18(4)35-28/h6-7,12-13,15-17,19,22H,5,8-11H2,1-4H3,(H,33,34,36,37)/t22-/m1/s1.

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

(2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile has a molecular weight of 530.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1-ethylpiperidin-4-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetonitrile is sourced from PubChem (CID 146604114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).