(2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol

C31H40ClN5O3 — CID 159631215

About (2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol

(2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 159631215) has the molecular formula C31H40ClN5O3 and a molecular weight of 566.15 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
• PubChem CID: 159631215
• Molecular Formula: C31H40ClN5O3
• Molecular Weight: 566.15 g/mol
• Exact Mass: 565.28
• IUPAC Name: (2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-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(N3CC4(CCN(C5CC5)CC4)C3)n2)c1
• InChI: InChI=1S/C31H40ClN5O3/c1-5-6-23(38)16-39-24-9-10-26(32)25(15-24)29-33-28(27-20(3)35-40-21(27)4)19(2)30(34-29)37-17-31(18-37)11-13-36(14-12-31)22-7-8-22/h9-10,15,22-23,38H,5-8,11-14,16-18H2,1-4H3/t23-/m1/s1
• InChIKey: CQPUIXSSKOSGIN-HSZRJFAPSA-N
• XLogP: 5.98
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.15
LogP ≤ 5	5.98
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-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The IUPAC name of (2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (CID 159631215) is (2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-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-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The canonical SMILES for (2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-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(N3CC4(CCN(C5CC5)CC4)C3)n2)c1.

What is the InChIKey of (2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The InChIKey is CQPUIXSSKOSGIN-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H40ClN5O3/c1-5-6-23(38)16-39-24-9-10-26(32)25(15-24)29-33-28(27-20(3)35-40-21(27)4)19(2)30(34-29)37-17-31(18-37)11-13-36(14-12-31)22-7-8-22/h9-10,15,22-23,38H,5-8,11-14,16-18H2,1-4H3/t23-/m1/s1.

What are the key properties of (2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

(2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 566.15 g/mol, XLogP of 5.98, 9 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-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 159631215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).