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

C28H31N9O4 — CID 170944715

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

2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944715) has the molecular formula C28H31N9O4 and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)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-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944715
• Molecular Formula: C28H31N9O4
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)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(CCN2CCNCC2)c1)c1ccccc1C#N
• InChI: InChI=1S/C28H31N9O4/c1-18(26-34-24(25(38)28(40)35(26)2)27(39)33-21-15-32-41-17-21)23(22-6-4-3-5-19(22)13-29)20-14-31-37(16-20)12-11-36-9-7-30-8-10-36/h3-6,14-18,23,30,38H,7-12H2,1-2H3,(H,33,39)/t18-,23-/m0/s1
• InChIKey: FRXGOQQTRGZTMZ-MBSDFSHPSA-N
• XLogP: 1.64
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)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-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944715) is 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)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-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)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-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)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(CCN2CCNCC2)c1)c1ccccc1C#N.

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

The InChIKey is FRXGOQQTRGZTMZ-MBSDFSHPSA-N. The full InChI is InChI=1S/C28H31N9O4/c1-18(26-34-24(25(38)28(40)35(26)2)27(39)33-21-15-32-41-17-21)23(22-6-4-3-5-19(22)13-29)20-14-31-37(16-20)12-11-36-9-7-30-8-10-36/h3-6,14-18,23,30,38H,7-12H2,1-2H3,(H,33,39)/t18-,23-/m0/s1.

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

2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)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 557.62 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)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 170944715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).