2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

C36H32ClF2N9O2 — CID 170439120

About 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile

2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170439120) has the molecular formula C36H32ClF2N9O2 and a molecular weight of 696.16 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170439120
• Molecular Formula: C36H32ClF2N9O2
• Molecular Weight: 696.16 g/mol
• Exact Mass: 695.23
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)C(CC#N)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C36H32ClF2N9O2/c1-46-15-4-8-24(46)21-50-36-44-33-26(19-43-32(31(33)39)25-9-2-6-22-7-3-10-27(37)30(22)25)34(45-36)47-16-17-48(23(20-47)11-12-40)35(49)28(38)18-29-41-13-5-14-42-29/h2-3,5-7,9-10,13-14,18-19,23-24H,4,8,11,15-17,20-21H2,1H3/b28-18-
• InChIKey: CRCCCTLSUMAFPE-VEILYXNESA-N
• XLogP: 5.84
• TPSA: 124.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.16
LogP ≤ 5	5.84
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-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170439120) is 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc(N2CCN(C(=O)/C(F)=C/c3ncccn3)C(CC#N)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.

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

The InChIKey is CRCCCTLSUMAFPE-VEILYXNESA-N. The full InChI is InChI=1S/C36H32ClF2N9O2/c1-46-15-4-8-24(46)21-50-36-44-33-26(19-43-32(31(33)39)25-9-2-6-22-7-3-10-27(37)30(22)25)34(45-36)47-16-17-48(23(20-47)11-12-40)35(49)28(38)18-29-41-13-5-14-42-29/h2-3,5-7,9-10,13-14,18-19,23-24H,4,8,11,15-17,20-21H2,1H3/b28-18-.

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

2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 696.16 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170439120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).