1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C31H36ClFN6O2 — CID 138637956

About 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 138637956) has the molecular formula C31H36ClFN6O2 and a molecular weight of 579.12 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 138637956
• Molecular Formula: C31H36ClFN6O2
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.26
• IUPAC Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3(C)CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C31H36ClFN6O2/c1-21(33)29(40)38-17-15-37(16-18-38)28-23-11-14-39(26-10-5-8-22-7-4-9-24(32)27(22)26)19-25(23)34-30(35-28)41-20-31(2)12-6-13-36(31)3/h4-5,7-10H,1,6,11-20H2,2-3H3
• InChIKey: CVPZVSSCUCJJQQ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 138637956) is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCC3(C)CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.

What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is CVPZVSSCUCJJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN6O2/c1-21(33)29(40)38-17-15-37(16-18-38)28-23-11-14-39(26-10-5-8-22-7-4-9-24(32)27(22)26)19-25(23)34-30(35-28)41-20-31(2)12-6-13-36(31)3/h4-5,7-10H,1,6,11-20H2,2-3H3.

What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 579.12 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 138637956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).