2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C28H34N8O3 — CID 134326149

About 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 134326149) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 134326149
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CN1CCCC1COc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cccc3cccn13)C2
• InChI: InChI=1S/C28H34N8O3/c1-32-12-3-7-22(32)19-39-27-30-24-18-33(25-8-2-5-20-6-4-13-35(20)25)14-10-23(24)26(31-27)34-15-16-36(28(37)38)21(17-34)9-11-29/h2,4-6,8,13,21-22H,3,7,9-10,12,14-19H2,1H3,(H,37,38)
• InChIKey: ARPOCWLDTNRBLH-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 113.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 134326149) is 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cccc3cccn13)C2.

What is the InChIKey of 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is ARPOCWLDTNRBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-32-12-3-7-22(32)19-39-27-30-24-18-33(25-8-2-5-20-6-4-13-35(20)25)14-10-23(24)26(31-27)34-15-16-36(28(37)38)21(17-34)9-11-29/h2,4-6,8,13,21-22H,3,7,9-10,12,14-19H2,1H3,(H,37,38).

What are the key properties of 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 530.63 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[7-indolizin-5-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134326149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).