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

C31H35ClF2N6O2 — CID 134340208

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

1-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134340208) has the molecular formula C31H35ClF2N6O2 and a molecular weight of 597.11 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 134340208
• Molecular Formula: C31H35ClF2N6O2
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.25
• IUPAC Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C31H35ClF2N6O2/c1-2-27(41)38-14-16-39(17-15-38)29-23-10-13-40(26-9-4-7-22-6-3-8-24(32)28(22)26)20-25(23)35-30(36-29)42-19-18-37-12-5-11-31(33,34)21-37/h2-4,6-9H,1,5,10-21H2
• InChIKey: PKKSQFRNJRIRFT-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	4.79
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-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134340208) is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.

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

The InChIKey is PKKSQFRNJRIRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N6O2/c1-2-27(41)38-14-16-39(17-15-38)29-23-10-13-40(26-9-4-7-22-6-3-8-24(32)28(22)26)20-25(23)35-30(36-29)42-19-18-37-12-5-11-31(33,34)21-37/h2-4,6-9H,1,5,10-21H2.

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

1-[4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 597.11 g/mol, XLogP of 4.79, 7 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-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134340208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).