2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile

C32H33ClFN7O2 — CID 167140070

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile (PubChem CID 167140070) has the molecular formula C32H33ClFN7O2 and a molecular weight of 602.11 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167140070
• Molecular Formula: C32H33ClFN7O2
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.24
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
• SMILES: CC(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5cccc(Cl)c45)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C32H33ClFN7O2/c1-20(34)31(42)41-17-16-40(18-22(41)13-14-35)30-25-11-12-27(24-9-3-6-21-7-4-10-26(33)28(21)24)36-29(25)37-32(38-30)43-19-23-8-5-15-39(23)2/h3-4,6-7,9-12,20,22-23H,5,8,13,15-19H2,1-2H3/t20?,22-,23-/m0/s1
• InChIKey: VDTZKDZTSUJERK-FALYVICWSA-N
• XLogP: 5.26
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile (CID 167140070) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)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]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile is CC(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5cccc(Cl)c45)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

The InChIKey is VDTZKDZTSUJERK-FALYVICWSA-N. The full InChI is InChI=1S/C32H33ClFN7O2/c1-20(34)31(42)41-17-16-40(18-22(41)13-14-35)30-25-11-12-27(24-9-3-6-21-7-4-10-26(33)28(21)24)36-29(25)37-32(38-30)43-19-23-8-5-15-39(23)2/h3-4,6-7,9-12,20,22-23H,5,8,13,15-19H2,1-2H3/t20?,22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile has a molecular weight of 602.11 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167140070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).