1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H35FN6O3 — CID 155344941

About 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155344941) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155344941
• Molecular Formula: C27H35FN6O3
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.28
• IUPAC Name: 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(C)C(c2c(O)cccc2F)C3)CC1
• InChI: InChI=1S/C27H35FN6O3/c1-4-24(36)33-11-13-34(14-12-33)26-19-16-32(3)22(25-20(28)8-5-9-23(25)35)15-21(19)29-27(30-26)37-17-18-7-6-10-31(18)2/h4-5,8-9,18,22,35H,1,6-7,10-17H2,2-3H3
• InChIKey: QPLVWHOAPWOYQM-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155344941) is 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(C)C(c2c(O)cccc2F)C3)CC1.

What is the InChIKey of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QPLVWHOAPWOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-4-24(36)33-11-13-34(14-12-33)26-19-16-32(3)22(25-20(28)8-5-9-23(25)35)15-21(19)29-27(30-26)37-17-18-7-6-10-31(18)2/h4-5,8-9,18,22,35H,1,6-7,10-17H2,2-3H3.

What are the key properties of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 510.61 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155344941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).