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

C26H28Cl2N6O3 — CID 158779268

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

(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 158779268) has the molecular formula C26H28Cl2N6O3 and a molecular weight of 543.46 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
• PubChem CID: 158779268
• Molecular Formula: C26H28Cl2N6O3
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.16
• IUPAC Name: (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(Cl)c(N3Cc4cnn(C)c4C3)n2)c1
• InChI: InChI=1S/C26H28Cl2N6O3/c1-5-6-17(35)13-36-18-7-8-20(27)19(9-18)25-30-24(22-14(2)32-37-15(22)3)23(28)26(31-25)34-11-16-10-29-33(4)21(16)12-34/h7-10,17,35H,5-6,11-13H2,1-4H3/t17-/m1/s1
• InChIKey: PJAMKAFFMUBDSR-QGZVFWFLSA-N
• XLogP: 5.52
• TPSA: 102.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol (CID 158779268) is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol.

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

The canonical SMILES for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(Cl)c(N3Cc4cnn(C)c4C3)n2)c1.

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

The InChIKey is PJAMKAFFMUBDSR-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28Cl2N6O3/c1-5-6-17(35)13-36-18-7-8-20(27)19(9-18)25-30-24(22-14(2)32-37-15(22)3)23(28)26(31-25)34-11-16-10-29-33(4)21(16)12-34/h7-10,17,35H,5-6,11-13H2,1-4H3/t17-/m1/s1.

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

(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 543.46 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 158779268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).