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

C37H38ClFN8O2 — CID 170439214

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

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170439214) has the molecular formula C37H38ClFN8O2 and a molecular weight of 681.22 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170439214
• Molecular Formula: C37H38ClFN8O2
• Molecular Weight: 681.22 g/mol
• Exact Mass: 680.28
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1nc2c(c(N3CCN(C(=O)/C(F)=C/c4ccncc4)C(CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C37H38ClFN8O2/c1-44-17-4-7-28(44)24-49-37-42-32-23-45(33-9-3-6-26-5-2-8-30(38)34(26)33)18-13-29(32)35(43-37)46-19-20-47(27(22-46)10-14-40)36(48)31(39)21-25-11-15-41-16-12-25/h2-3,5-6,8-9,11-12,15-16,21,27-28H,4,7,10,13,17-20,22-24H2,1H3/b31-21-
• InChIKey: IZRGKRBTRZCIGG-YQYKVWLJSA-N
• XLogP: 5.66
• TPSA: 101.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.22
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170439214) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)/C(F)=C/c4ccncc4)C(CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

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

The InChIKey is IZRGKRBTRZCIGG-YQYKVWLJSA-N. The full InChI is InChI=1S/C37H38ClFN8O2/c1-44-17-4-7-28(44)24-49-37-42-32-23-45(33-9-3-6-26-5-2-8-30(38)34(26)33)18-13-29(32)35(43-37)46-19-20-47(27(22-46)10-14-40)36(48)31(39)21-25-11-15-41-16-12-25/h2-3,5-6,8-9,11-12,15-16,21,27-28H,4,7,10,13,17-20,22-24H2,1H3/b31-21-.

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

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 681.22 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-4-ylprop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170439214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).