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

C32H38N8O3 — CID 175104723

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

(2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175104723) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175104723
• Molecular Formula: C32H38N8O3
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.31
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CCN(C(=O)C1(c2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CC1)N(C)C
• InChI: InChI=1S/C32H38N8O3/c1-4-40(36(2)3)30(41)32(14-15-32)29-34-26-21-37(27-11-7-9-22-8-5-6-10-24(22)27)17-13-25(26)28(35-29)38-18-19-39(31(42)43)23(20-38)12-16-33/h5-11,23H,4,12-15,17-21H2,1-3H3,(H,42,43)/t23-/m0/s1
• InChIKey: HVVKOBHPXGKIAI-QHCPKHFHSA-N
• XLogP: 3.63
• TPSA: 120.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175104723) is (2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-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 (2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CCN(C(=O)C1(c2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CC1)N(C)C.

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

The InChIKey is HVVKOBHPXGKIAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-4-40(36(2)3)30(41)32(14-15-32)29-34-26-21-37(27-11-7-9-22-8-5-6-10-24(22)27)17-13-25(26)28(35-29)38-18-19-39(31(42)43)23(20-38)12-16-33/h5-11,23H,4,12-15,17-21H2,1-3H3,(H,42,43)/t23-/m0/s1.

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

(2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 582.71 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[2-[1-[dimethylamino(ethyl)carbamoyl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175104723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).