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

C33H39N7O3 — CID 175104886

About (2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-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-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175104886) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-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-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175104886
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CN1CCC[C@H]1C1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CC1
• InChI: InChI=1S/C33H39N7O3/c1-37-16-5-10-29(37)33(13-14-33)22-43-31-35-27-21-38(28-9-4-7-23-6-2-3-8-25(23)28)17-12-26(27)30(36-31)39-18-19-40(32(41)42)24(20-39)11-15-34/h2-4,6-9,24,29H,5,10-14,16-22H2,1H3,(H,41,42)/t24-,29-/m0/s1
• InChIKey: FRCJHYJFZXIUBN-OUTSHDOLSA-N
• XLogP: 4.53
• TPSA: 109.06 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	581.72
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-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-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175104886) is (2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-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-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-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-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN1CCC[C@H]1C1(COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CC1.

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

The InChIKey is FRCJHYJFZXIUBN-OUTSHDOLSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-37-16-5-10-29(37)33(13-14-33)22-43-31-35-27-21-38(28-9-4-7-23-6-2-3-8-25(23)28)17-12-26(27)30(36-31)39-18-19-40(32(41)42)24(20-39)11-15-34/h2-4,6-9,24,29H,5,10-14,16-22H2,1H3,(H,41,42)/t24-,29-/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-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-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 581.72 g/mol, XLogP of 4.53, 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-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175104886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).