7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one

C32H38FN5O3 — CID 155344814

About 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 155344814) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 155344814
• Molecular Formula: C32H38FN5O3
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.30
• IUPAC Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3c2CN(C)C(c2c(O)cccc2F)C3)[C@@H](C)C1
• InChI: InChI=1S/C32H38FN5O3/c1-7-28(40)36-14-15-37(21(5)17-36)31-23-18-35(6)26(29-24(33)12-9-13-27(29)39)16-25(23)38(32(41)34-31)30-20(4)10-8-11-22(30)19(2)3/h7-13,19,21,26,39H,1,14-18H2,2-6H3/t21-,26?/m0/s1
• InChIKey: WOFLENLDTKYEIO-GVNKFJBHSA-N
• XLogP: 4.46
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one (CID 155344814) is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3c2CN(C)C(c2c(O)cccc2F)C3)[C@@H](C)C1.

What is the InChIKey of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is WOFLENLDTKYEIO-GVNKFJBHSA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-7-28(40)36-14-15-37(21(5)17-36)31-23-18-35(6)26(29-24(33)12-9-13-27(29)39)16-25(23)38(32(41)34-31)30-20(4)10-8-11-22(30)19(2)3/h7-13,19,21,26,39H,1,14-18H2,2-6H3/t21-,26?/m0/s1.

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

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 559.69 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 155344814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).