2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid

C34H40ClN7O4 — CID 162640686

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid (PubChem CID 162640686) has the molecular formula C34H40ClN7O4 and a molecular weight of 646.19 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid
• PubChem CID: 162640686
• Molecular Formula: C34H40ClN7O4
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.28
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C4CC4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.O=CO
• InChI: InChI=1S/C33H38ClN7O2.CH2O2/c1-38-15-4-7-25(38)21-43-33-36-28-20-39(29-9-3-6-22-5-2-8-27(34)30(22)29)16-13-26(28)31(37-33)40-17-18-41(24(19-40)12-14-35)32(42)23-10-11-23;2-1-3/h2-3,5-6,8-9,23-25H,4,7,10-13,15-21H2,1H3;1H,(H,2,3)/t24-,25-;/m0./s1
• InChIKey: NTTIWNKLAKDKHX-DKIIUIKKSA-N
• XLogP: 4.36
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid (CID 162640686) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C4CC4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.O=CO.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid?

The InChIKey is NTTIWNKLAKDKHX-DKIIUIKKSA-N. The full InChI is InChI=1S/C33H38ClN7O2.CH2O2/c1-38-15-4-7-25(38)21-43-33-36-28-20-39(29-9-3-6-22-5-2-8-27(34)30(22)29)16-13-26(28)31(37-33)40-17-18-41(24(19-40)12-14-35)32(42)23-10-11-23;2-1-3/h2-3,5-6,8-9,23-25H,4,7,10-13,15-21H2,1H3;1H,(H,2,3)/t24-,25-;/m0./s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid has a molecular weight of 646.19 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(cyclopropanecarbonyl)piperazin-2-yl]acetonitrile;formic acid is sourced from PubChem (CID 162640686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).