5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid

C25H31N7O5 — CID 167526282

About 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid

5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid (PubChem CID 167526282) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid
• PubChem CID: 167526282
• Molecular Formula: C25H31N7O5
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.24
• IUPAC Name: 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid
• SMILES: CN1CCC[C@H]1COc1nc(C(=O)O)c(N)c(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)n1
• InChI: InChI=1S/C25H31N7O5/c1-30-11-5-8-19(30)16-36-24-28-21(23(33)34)20(27)22(29-24)31-12-13-32(18(14-31)9-10-26)25(35)37-15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-9,11-16,27H2,1H3,(H,33,34)/t18-,19-/m0/s1
• InChIKey: IHKQZOZAHODPBS-OALUTQOASA-N
• XLogP: 1.97
• TPSA: 158.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid?

The IUPAC name of 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid (CID 167526282) is 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid.

What is the SMILES notation for 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid?

The canonical SMILES for 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid is CN1CCC[C@H]1COc1nc(C(=O)O)c(N)c(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)n1.

What is the InChIKey of 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid?

The InChIKey is IHKQZOZAHODPBS-OALUTQOASA-N. The full InChI is InChI=1S/C25H31N7O5/c1-30-11-5-8-19(30)16-36-24-28-21(23(33)34)20(27)22(29-24)31-12-13-32(18(14-31)9-10-26)25(35)37-15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-9,11-16,27H2,1H3,(H,33,34)/t18-,19-/m0/s1.

What are the key properties of 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid?

5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid has a molecular weight of 509.57 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167526282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).