2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C29H31N7O2 — CID 134326233

About 2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 134326233) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 134326233
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CN(C)CC#Cc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C29H31N7O2/c1-33(2)15-6-11-27-31-25-20-34(26-10-5-8-21-7-3-4-9-23(21)26)16-13-24(25)28(32-27)35-17-18-36(29(37)38)22(19-35)12-14-30/h3-5,7-10,22H,12-13,15-20H2,1-2H3,(H,37,38)
• InChIKey: NLAIIEJFYPJLCD-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 99.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 134326233) is 2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN(C)CC#Cc1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.

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

The InChIKey is NLAIIEJFYPJLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-33(2)15-6-11-27-31-25-20-34(26-10-5-8-21-7-3-4-9-23(21)26)16-13-24(25)28(32-27)35-17-18-36(29(37)38)22(19-35)12-14-30/h3-5,7-10,22H,12-13,15-20H2,1-2H3,(H,37,38).

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

2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 509.61 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[2-[3-(dimethylamino)prop-1-ynyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134326233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).