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

C31H32F3N5O3 — CID 146235408

IUPAC6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3c2C=C(F)C(F)(c2c(O)cccc2F)N3)C[C@@H]1C
InChIInChI=1S/C31H32F3N5O3/c1-6-25(41)38-14-13-37(16-19(38)5)28-21-15-24(33)31(34,26-22(32)11-8-12-23(26)40)36-29(21)39(30(42)35-28)27-18(4)9-7-10-20(27)17(2)3/h6-12,15,17,19,36,40H,1,13-14,16H2,2-5H3/t19-,31?/m0/s1
InChIKeyUTFNSZPWDSITOE-LRECHQAASA-N
MW579.62 g/mol
LogP5.29
Rot. Bonds5

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

6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235408) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is 6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235408
Molecular FormulaC31H32F3N5O3
Molecular Weight579.62 g/mol
Exact Mass579.25
IUPAC Name6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3c2C=C(F)C(F)(c2c(O)cccc2F)N3)C[C@@H]1C
InChIInChI=1S/C31H32F3N5O3/c1-6-25(41)38-14-13-37(16-19(38)5)28-21-15-24(33)31(34,26-22(32)11-8-12-23(26)40)36-29(21)39(30(42)35-28)27-18(4)9-7-10-20(27)17(2)3/h6-12,15,17,19,36,40H,1,13-14,16H2,2-5H3/t19-,31?/m0/s1
InChIKeyUTFNSZPWDSITOE-LRECHQAASA-N
XLogP5.29
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one (CID 146235408) is 6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3c2C=C(F)C(F)(c2c(O)cccc2F)N3)C[C@@H]1C.
What is the InChIKey of 6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is UTFNSZPWDSITOE-LRECHQAASA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-6-25(41)38-14-13-37(16-19(38)5)28-21-15-24(33)31(34,26-22(32)11-8-12-23(26)40)36-29(21)39(30(42)35-28)27-18(4)9-7-10-20(27)17(2)3/h6-12,15,17,19,36,40H,1,13-14,16H2,2-5H3/t19-,31?/m0/s1.
What are the key properties of 6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one?
6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 579.62 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).