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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H38ClN9O2 — CID 156554797

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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile

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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 156554797) has the molecular formula C35H38ClN9O2 and a molecular weight of 652.20 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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile.

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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 156554797
• Molecular Formula: C35H38ClN9O2
• Molecular Weight: 652.20 g/mol
• Exact Mass: 651.28
• 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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)n1cccn1
• InChI: InChI=1S/C35H38ClN9O2/c1-24(45-17-6-15-38-45)34(46)44-20-19-43(21-26(44)12-14-37)33-28-13-18-42(31-11-4-8-25-7-3-10-29(36)32(25)31)22-30(28)39-35(40-33)47-23-27-9-5-16-41(27)2/h3-4,6-8,10-11,15,17,26-27H,1,5,9,12-13,16,18-23H2,2H3/t26-,27-/m0/s1
• InChIKey: DRBINKJBUJJUAV-SVBPBHIXSA-N
• XLogP: 4.62
• TPSA: 106.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.20
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile?

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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 156554797) 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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile.

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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile?

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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)n1cccn1.

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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is DRBINKJBUJJUAV-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H38ClN9O2/c1-24(45-17-6-15-38-45)34(46)44-20-19-43(21-26(44)12-14-37)33-28-13-18-42(31-11-4-8-25-7-3-10-29(36)32(25)31)22-30(28)39-35(40-33)47-23-27-9-5-16-41(27)2/h3-4,6-8,10-11,15,17,26-27H,1,5,9,12-13,16,18-23H2,2H3/t26-,27-/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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile?

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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 652.20 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-(2-pyrazol-1-ylprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156554797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).