2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C32H34BrClFN7O2 — CID 156555203

About 2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 156555203) has the molecular formula C32H34BrClFN7O2 and a molecular weight of 683.03 g/mol. Its IUPAC name is 2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 156555203
• Molecular Formula: C32H34BrClFN7O2
• Molecular Weight: 683.03 g/mol
• Exact Mass: 681.16
• IUPAC Name: 2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(Br)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H34BrClFN7O2/c1-20(33)31(43)42-14-13-41(17-23(42)9-11-36)30-25-10-12-40(28-8-4-6-21-5-3-7-26(34)29(21)28)18-27(25)37-32(38-30)44-19-24-15-22(35)16-39(24)2/h3-8,22-24H,1,9-10,12-19H2,2H3/t22-,23+,24+/m1/s1
• InChIKey: QYHYPQIJYPRDET-SGNDLWITSA-N
• XLogP: 5.11
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.03
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 156555203) is 2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(Br)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is QYHYPQIJYPRDET-SGNDLWITSA-N. The full InChI is InChI=1S/C32H34BrClFN7O2/c1-20(33)31(43)42-14-13-41(17-23(42)9-11-36)30-25-10-12-40(28-8-4-6-21-5-3-7-26(34)29(21)28)18-27(25)37-32(38-30)44-19-24-15-22(35)16-39(24)2/h3-8,22-24H,1,9-10,12-19H2,2H3/t22-,23+,24+/m1/s1.

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

2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 683.03 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-bromoprop-2-enoyl)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156555203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).