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

C28H37N7O3 — CID 175494617

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

(2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 175494617) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is (2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 175494617
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: (2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CN(C)CC1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(Cc2ccccc2)C3)CC1
• InChI: InChI=1S/C28H37N7O3/c1-32(2)19-28(10-11-28)20-38-26-30-24-18-33(16-21-6-4-3-5-7-21)13-9-23(24)25(31-26)34-14-15-35(27(36)37)22(17-34)8-12-29/h3-7,22H,8-11,13-20H2,1-2H3,(H,36,37)/t22-/m0/s1
• InChIKey: PHYFWHCXVRESJE-QFIPXVFZSA-N
• XLogP: 2.84
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 175494617) is (2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

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

The canonical SMILES for (2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN(C)CC1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(Cc2ccccc2)C3)CC1.

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

The InChIKey is PHYFWHCXVRESJE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-32(2)19-28(10-11-28)20-38-26-30-24-18-33(16-21-6-4-3-5-7-21)13-9-23(24)25(31-26)34-14-15-35(27(36)37)22(17-34)8-12-29/h3-7,22H,8-11,13-20H2,1-2H3,(H,36,37)/t22-/m0/s1.

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

(2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 519.65 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175494617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).