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-(1,3-oxazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C35H36ClFN8O3 — CID 170619160

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-(1,3-oxazol-2-yl)prop-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-(1,3-oxazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170619160) has the molecular formula C35H36ClFN8O3 and a molecular weight of 671.18 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-(1,3-oxazol-2-yl)prop-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-(1,3-oxazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170619160
• Molecular Formula: C35H36ClFN8O3
• Molecular Weight: 671.18 g/mol
• Exact Mass: 670.26
• 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-(1,3-oxazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCCC1COc1nc2c(c(N3CCN(C(=O)/C(F)=C/c4ncco4)C(CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C35H36ClFN8O3/c1-42-14-4-7-25(42)22-48-35-40-29-21-43(30-9-3-6-23-5-2-8-27(36)32(23)30)15-11-26(29)33(41-35)44-16-17-45(24(20-44)10-12-38)34(46)28(37)19-31-39-13-18-47-31/h2-3,5-6,8-9,13,18-19,24-25H,4,7,10-11,14-17,20-22H2,1H3/b28-19-
• InChIKey: YVYBSNBLHMZZLN-USHMODERSA-N
• XLogP: 5.25
• TPSA: 114.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.18
LogP ≤ 5	5.25
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)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-oxazol-2-yl)prop-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-(1,3-oxazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170619160) 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-(1,3-oxazol-2-yl)prop-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-(1,3-oxazol-2-yl)prop-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-(1,3-oxazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)/C(F)=C/c4ncco4)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-(1,3-oxazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is YVYBSNBLHMZZLN-USHMODERSA-N. The full InChI is InChI=1S/C35H36ClFN8O3/c1-42-14-4-7-25(42)22-48-35-40-29-21-43(30-9-3-6-23-5-2-8-27(36)32(23)30)15-11-26(29)33(41-35)44-16-17-45(24(20-44)10-12-38)34(46)28(37)19-31-39-13-18-47-31/h2-3,5-6,8-9,13,18-19,24-25H,4,7,10-11,14-17,20-22H2,1H3/b28-19-.

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-(1,3-oxazol-2-yl)prop-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-(1,3-oxazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 671.18 g/mol, XLogP of 5.25, 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)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-oxazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170619160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).