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

C35H35ClFN7O3 — CID 176878021

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

2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 176878021) has the molecular formula C35H35ClFN7O3 and a molecular weight of 656.16 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-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-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 176878021
• Molecular Formula: C35H35ClFN7O3
• Molecular Weight: 656.16 g/mol
• Exact Mass: 655.25
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-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(C4CC4)c(-c4cc(O)cc5cccc(Cl)c45)cnc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H35ClFN7O3/c1-20(37)34(46)44-14-13-43(18-23(44)10-11-38)33-32-31(40-35(41-33)47-19-24-6-4-12-42(24)2)30(21-8-9-21)27(17-39-32)26-16-25(45)15-22-5-3-7-28(36)29(22)26/h3,5,7,15-17,21,23-24,45H,1,4,6,8-10,12-14,18-19H2,2H3/t23-,24?/m0/s1
• InChIKey: UDNAMRDJKZERFY-UXMRNZNESA-N
• XLogP: 5.97
• TPSA: 118.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.16
LogP ≤ 5	5.97
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-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-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-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 176878021) is 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-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-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-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-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-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(C4CC4)c(-c4cc(O)cc5cccc(Cl)c45)cnc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-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 UDNAMRDJKZERFY-UXMRNZNESA-N. The full InChI is InChI=1S/C35H35ClFN7O3/c1-20(37)34(46)44-14-13-43(18-23(44)10-11-38)33-32-31(40-35(41-33)47-19-24-6-4-12-42(24)2)30(21-8-9-21)27(17-39-32)26-16-25(45)15-22-5-3-7-28(36)29(22)26/h3,5,7,15-17,21,23-24,45H,1,4,6,8-10,12-14,18-19H2,2H3/t23-,24?/m0/s1.

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

2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-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 656.16 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-cyclopropyl-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 176878021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).