2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

C35H36ClF2N7O2 — CID 154644305

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 154644305) has the molecular formula C35H36ClF2N7O2 and a molecular weight of 660.17 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 154644305
• Molecular Formula: C35H36ClF2N7O2
• Molecular Weight: 660.17 g/mol
• Exact Mass: 659.26
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CC1CCCN(C)C1COc1nc(N2CCN(C(=O)/C=C/CF)[C@@H](CC#N)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C35H36ClF2N7O2/c1-22-7-6-16-43(2)28(22)21-47-35-41-33-26(19-40-32(31(33)38)25-10-3-8-23-9-4-11-27(36)30(23)25)34(42-35)44-17-18-45(24(20-44)13-15-39)29(46)12-5-14-37/h3-5,8-12,19,22,24,28H,6-7,13-14,16-18,20-21H2,1-2H3/b12-5+/t22?,24-,28?/m0/s1
• InChIKey: WCSUAEXESQYLHB-PVWLSTNDSA-N
• XLogP: 6.20
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.17
LogP ≤ 5	6.20
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)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (CID 154644305) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is CC1CCCN(C)C1COc1nc(N2CCN(C(=O)/C=C/CF)[C@@H](CC#N)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is WCSUAEXESQYLHB-PVWLSTNDSA-N. The full InChI is InChI=1S/C35H36ClF2N7O2/c1-22-7-6-16-43(2)28(22)21-47-35-41-33-26(19-40-32(31(33)38)25-10-3-8-23-9-4-11-27(36)30(23)25)34(42-35)44-17-18-45(24(20-44)13-15-39)29(46)12-5-14-37/h3-5,8-12,19,22,24,28H,6-7,13-14,16-18,20-21H2,1-2H3/b12-5+/t22?,24-,28?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 660.17 g/mol, XLogP of 6.20, 8 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-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 154644305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).