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

C28H29Cl2N5O3 — CID 161104894

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

(2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 161104894) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 g/mol. Its IUPAC name is (2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
• PubChem CID: 161104894
• Molecular Formula: C28H29Cl2N5O3
• Molecular Weight: 554.48 g/mol
• Exact Mass: 553.16
• IUPAC Name: (2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccnc4C3)n2)c1Cl
• InChI: InChI=1S/C28H29Cl2N5O3/c1-5-7-19(36)14-37-22-10-9-20(29)24(25(22)30)27-32-26(23-16(3)34-38-17(23)4)15(2)28(33-27)35-12-18-8-6-11-31-21(18)13-35/h6,8-11,19,36H,5,7,12-14H2,1-4H3/t19-/m1/s1
• InChIKey: UIXNPRGBJYPZHS-LJQANCHMSA-N
• XLogP: 6.49
• 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	554.48
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (CID 161104894) is (2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol.

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

The canonical SMILES for (2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccnc4C3)n2)c1Cl.

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

The InChIKey is UIXNPRGBJYPZHS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c1-5-7-19(36)14-37-22-10-9-20(29)24(25(22)30)27-32-26(23-16(3)34-38-17(23)4)15(2)28(33-27)35-12-18-8-6-11-31-21(18)13-35/h6,8-11,19,36H,5,7,12-14H2,1-4H3/t19-/m1/s1.

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

(2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 554.48 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2,4-dichloro-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 161104894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).