2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile

C30H34ClFN8O — CID 154644389

About 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile (PubChem CID 154644389) has the molecular formula C30H34ClFN8O and a molecular weight of 577.11 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile
• PubChem CID: 154644389
• Molecular Formula: C30H34ClFN8O
• Molecular Weight: 577.11 g/mol
• Exact Mass: 576.25
• IUPAC Name: 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile
• SMILES: C=c1cccc(Cl)/c1=C(/C=N/C)c1ncc2c(N3CCN(C)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1F
• InChI: InChI=1S/C30H34ClFN8O/c1-19-7-5-9-24(31)25(19)22(15-34-2)27-26(32)28-23(16-35-27)29(40-14-13-39(4)20(17-40)10-11-33)37-30(36-28)41-18-21-8-6-12-38(21)3/h5,7,9,15-16,20-21H,1,6,8,10,12-14,17-18H2,2-4H3/b25-22-,34-15+/t20-,21-/m0/s1
• InChIKey: XXDNFWICCPDKPU-CKXYCKBTSA-N
• XLogP: 2.63
• TPSA: 93.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile (CID 154644389) is 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile is C=c1cccc(Cl)/c1=C(/C=N/C)c1ncc2c(N3CCN(C)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1F.

What is the InChIKey of 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile?

The InChIKey is XXDNFWICCPDKPU-CKXYCKBTSA-N. The full InChI is InChI=1S/C30H34ClFN8O/c1-19-7-5-9-24(31)25(19)22(15-34-2)27-26(32)28-23(16-35-27)29(40-14-13-39(4)20(17-40)10-11-33)37-30(36-28)41-18-21-8-6-12-38(21)3/h5,7,9,15-16,20-21H,1,6,8,10,12-14,17-18H2,2-4H3/b25-22-,34-15+/t20-,21-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile has a molecular weight of 577.11 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[(1Z)-1-(2-chloro-6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminoethyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-methylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 154644389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).