(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol

C29H32ClN5O3 — CID 159265231

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 159265231) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
• PubChem CID: 159265231
• Molecular Formula: C29H32ClN5O3
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.22
• IUPAC Name: (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4ccc(C)nc4C3)n2)c1
• InChI: InChI=1S/C29H32ClN5O3/c1-6-7-21(36)15-37-22-10-11-24(30)23(12-22)28-32-27(26-18(4)34-38-19(26)5)17(3)29(33-28)35-13-20-9-8-16(2)31-25(20)14-35/h8-12,21,36H,6-7,13-15H2,1-5H3/t21-/m1/s1
• InChIKey: XOVVKMRTDIIXGK-OAQYLSRUSA-N
• XLogP: 6.14
• TPSA: 97.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?

The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol (CID 159265231) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol.

What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?

The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4ccc(C)nc4C3)n2)c1.

What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?

The InChIKey is XOVVKMRTDIIXGK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-6-7-21(36)15-37-22-10-11-24(30)23(12-22)28-32-27(26-18(4)34-38-19(26)5)17(3)29(33-28)35-13-20-9-8-16(2)31-25(20)14-35/h8-12,21,36H,6-7,13-15H2,1-5H3/t21-/m1/s1.

What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol?

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 534.06 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 159265231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).