2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H33ClFN7O4 — CID 170409991

About 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6-methoxy-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)-6-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 170409991) has the molecular formula C33H33ClFN7O4 and a molecular weight of 646.12 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6-methoxy-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)-6-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 170409991
• Molecular Formula: C33H33ClFN7O4
• Molecular Weight: 646.12 g/mol
• Exact Mass: 645.23
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6-methoxy-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)nc3cc(-c4cc(O)cc5cccc(Cl)c45)c(OC)nc23)C[C@@H]1CC#N
• InChI: InChI=1S/C33H33ClFN7O4/c1-19(35)32(44)42-13-12-41(17-21(42)9-10-36)30-29-27(37-33(39-30)46-18-22-7-5-11-40(22)2)16-25(31(38-29)45-3)24-15-23(43)14-20-6-4-8-26(34)28(20)24/h4,6,8,14-16,21-22,43H,1,5,7,9,11-13,17-18H2,2-3H3/t21-,22?/m0/s1
• InChIKey: PXHLUKRSXYDCQO-HMTLIYDFSA-N
• XLogP: 5.10
• TPSA: 127.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.12
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
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-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6-methoxy-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)-6-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 170409991) is 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6-methoxy-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)-6-methoxy-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)-6-methoxy-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)nc3cc(-c4cc(O)cc5cccc(Cl)c45)c(OC)nc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6-methoxy-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 PXHLUKRSXYDCQO-HMTLIYDFSA-N. The full InChI is InChI=1S/C33H33ClFN7O4/c1-19(35)32(44)42-13-12-41(17-21(42)9-10-36)30-29-27(37-33(39-30)46-18-22-7-5-11-40(22)2)16-25(31(38-29)45-3)24-15-23(43)14-20-6-4-8-26(34)28(20)24/h4,6,8,14-16,21-22,43H,1,5,7,9,11-13,17-18H2,2-3H3/t21-,22?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6-methoxy-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)-6-methoxy-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 646.12 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-6-methoxy-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 170409991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).