4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile

C27H31FN8O3 — CID 171659958

About 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile

4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 171659958) has the molecular formula C27H31FN8O3 and a molecular weight of 534.60 g/mol. Its IUPAC name is 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 171659958
• Molecular Formula: C27H31FN8O3
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.25
• IUPAC Name: 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile
• SMILES: COCc1cc2n(n1)CC[C@@H](Nc1ncc(C#N)c(-c3cc(F)c4nc(C(C)(C)O)n(C(C)C)c4c3)n1)[C@@H]2O
• InChI: InChI=1S/C27H31FN8O3/c1-14(2)36-20-9-15(8-18(28)23(20)32-25(36)27(3,4)38)22-16(11-29)12-30-26(33-22)31-19-6-7-35-21(24(19)37)10-17(34-35)13-39-5/h8-10,12,14,19,24,37-38H,6-7,13H2,1-5H3,(H,30,31,33)/t19-,24+/m1/s1
• InChIKey: MFZPNRPFPPVRNY-DVECYGJZSA-N
• XLogP: 3.57
• TPSA: 146.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile (CID 171659958) is 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile is COCc1cc2n(n1)CC[C@@H](Nc1ncc(C#N)c(-c3cc(F)c4nc(C(C)(C)O)n(C(C)C)c4c3)n1)[C@@H]2O.

What is the InChIKey of 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile?

The InChIKey is MFZPNRPFPPVRNY-DVECYGJZSA-N. The full InChI is InChI=1S/C27H31FN8O3/c1-14(2)36-20-9-15(8-18(28)23(20)32-25(36)27(3,4)38)22-16(11-29)12-30-26(33-22)31-19-6-7-35-21(24(19)37)10-17(34-35)13-39-5/h8-10,12,14,19,24,37-38H,6-7,13H2,1-5H3,(H,30,31,33)/t19-,24+/m1/s1.

What are the key properties of 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile?

4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 534.60 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-[[(4S,5R)-4-hydroxy-2-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171659958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).