1-[4-[7-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C31H39FN6O3 — CID 145405183

About 1-[4-[7-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 145405183) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-[4-[7-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 145405183
• Molecular Formula: C31H39FN6O3
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.31
• IUPAC Name: 1-[4-[7-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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(OCCN3CCC(F)C3)nc3c2CCN(c2cc(O)cc(C=C)c2/C=C\C)C3)CC1
• InChI: InChI=1S/C31H39FN6O3/c1-4-7-25-22(5-2)18-24(39)19-28(25)38-11-9-26-27(21-38)33-31(41-17-16-35-10-8-23(32)20-35)34-30(26)37-14-12-36(13-15-37)29(40)6-3/h4-7,18-19,23,39H,2-3,8-17,20-21H2,1H3/b7-4-
• InChIKey: GBMSJKYFLRPYFB-DAXSKMNVSA-N
• XLogP: 3.68
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 145405183) is 1-[4-[7-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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(OCCN3CCC(F)C3)nc3c2CCN(c2cc(O)cc(C=C)c2/C=C\C)C3)CC1.

What is the InChIKey of 1-[4-[7-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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 GBMSJKYFLRPYFB-DAXSKMNVSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-4-7-25-22(5-2)18-24(39)19-28(25)38-11-9-26-27(21-38)33-31(41-17-16-35-10-8-23(32)20-35)34-30(26)37-14-12-36(13-15-37)29(40)6-3/h4-7,18-19,23,39H,2-3,8-17,20-21H2,1H3/b7-4-.

What are the key properties of 1-[4-[7-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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 562.69 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[3-ethenyl-5-hydroxy-2-[(Z)-prop-1-enyl]phenyl]-2-[2-(3-fluoropyrrolidin-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 145405183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).