2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C26H27N7O5 — CID 170944512

About 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944512) has the molecular formula C26H27N7O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944512
• Molecular Formula: C26H27N7O5
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.21
• IUPAC Name: 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: C[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@H](c1cnn(CC(C)(C)O)c1)c1ccccc1C#N
• InChI: InChI=1S/C26H27N7O5/c1-15(23-31-21(22(34)25(36)32(23)4)24(35)30-18-11-29-38-13-18)20(19-8-6-5-7-16(19)9-27)17-10-28-33(12-17)14-26(2,3)37/h5-8,10-13,15,20,34,37H,14H2,1-4H3,(H,30,35)/t15-,20-/m1/s1
• InChIKey: REIJNOKJVDMPEK-FOIQADDNSA-N
• XLogP: 2.50
• TPSA: 172.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944512) is 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is C[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@H](c1cnn(CC(C)(C)O)c1)c1ccccc1C#N.

What is the InChIKey of 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is REIJNOKJVDMPEK-FOIQADDNSA-N. The full InChI is InChI=1S/C26H27N7O5/c1-15(23-31-21(22(34)25(36)32(23)4)24(35)30-18-11-29-38-13-18)20(19-8-6-5-7-16(19)9-27)17-10-28-33(12-17)14-26(2,3)37/h5-8,10-13,15,20,34,37H,14H2,1-4H3,(H,30,35)/t15-,20-/m1/s1.

What are the key properties of 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).