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

C33H33ClFN7O3 — CID 170576477

About 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(2S)-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-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 170576477) has the molecular formula C33H33ClFN7O3 and a molecular weight of 630.12 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(2S)-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-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 170576477
• Molecular Formula: C33H33ClFN7O3
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.23
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c(C)c(-c4cc(O)cc5cccc(Cl)c45)cnc23)C[C@@H]1CC#N
• InChI: InChI=1S/C33H33ClFN7O3/c1-19-26(25-15-24(43)14-21-6-4-8-27(34)28(21)25)16-37-30-29(19)38-33(45-18-23-7-5-11-40(23)3)39-31(30)41-12-13-42(32(44)20(2)35)22(17-41)9-10-36/h4,6,8,14-16,22-23,43H,2,5,7,9,11-13,17-18H2,1,3H3/t22-,23-/m0/s1
• InChIKey: DHIFZEBJDCWVSP-GOTSBHOMSA-N
• XLogP: 5.40
• 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	630.12
LogP ≤ 5	5.40
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-methyl-2-[[(2S)-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-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 170576477) is 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(2S)-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-methyl-2-[[(2S)-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-methyl-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c(C)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-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is DHIFZEBJDCWVSP-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-19-26(25-15-24(43)14-21-6-4-8-27(34)28(21)25)16-37-30-29(19)38-33(45-18-23-7-5-11-40(23)3)39-31(30)41-12-13-42(32(44)20(2)35)22(17-41)9-10-36/h4,6,8,14-16,22-23,43H,2,5,7,9,11-13,17-18H2,1,3H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-methyl-2-[[(2S)-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-methyl-2-[[(2S)-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 630.12 g/mol, XLogP of 5.40, 7 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-methyl-2-[[(2S)-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 170576477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).