2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H30ClF2N7O3 — CID 165119375

About 2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 165119375) has the molecular formula C32H30ClF2N7O3 and a molecular weight of 634.09 g/mol. Its IUPAC name is 2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 165119375
• Molecular Formula: C32H30ClF2N7O3
• Molecular Weight: 634.09 g/mol
• Exact Mass: 633.21
• IUPAC Name: 2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)cnc23)CC1CC#N
• InChI: InChI=1S/C32H30ClF2N7O3/c1-18(34)31(44)42-12-11-41(16-20(42)8-9-36)30-29-28(38-32(39-30)45-17-21-6-4-10-40(21)2)27(35)24(15-37-29)23-14-22(43)13-19-5-3-7-25(33)26(19)23/h3,5,7,13-15,20-21,43H,1,4,6,8,10-12,16-17H2,2H3
• InChIKey: SBMDRLWERKMNES-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 118.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.09
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 165119375) is 2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)cnc23)CC1CC#N.

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

The InChIKey is SBMDRLWERKMNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N7O3/c1-18(34)31(44)42-12-11-41(16-20(42)8-9-36)30-29-28(38-32(39-30)45-17-21-6-4-10-40(21)2)27(35)24(15-37-29)23-14-22(43)13-19-5-3-7-25(33)26(19)23/h3,5,7,13-15,20-21,43H,1,4,6,8,10-12,16-17H2,2H3.

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

2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 634.09 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 165119375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).