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

C32H34FN5O3 — CID 137278730

IUPAC7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(C)cc23)[C@@H](C)C1
InChIInChI=1S/C32H34FN5O3/c1-7-26(40)36-14-15-37(21(6)17-36)30-23-16-20(5)28(27-24(33)12-9-13-25(27)39)34-31(23)38(32(41)35-30)29-19(4)10-8-11-22(29)18(2)3/h7-13,16,18,21,39H,1,14-15,17H2,2-6H3/t21-/m0/s1
InChIKeyKFOYMXAEVPBVMF-NRFANRHFSA-N
MW555.65 g/mol
LogP5.26
Rot. Bonds5

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]pyrido[2,3-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]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 137278730) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 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]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID137278730
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC Name7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(C)cc23)[C@@H](C)C1
InChIInChI=1S/C32H34FN5O3/c1-7-26(40)36-14-15-37(21(6)17-36)30-23-16-20(5)28(27-24(33)12-9-13-25(27)39)34-31(23)38(32(41)35-30)29-19(4)10-8-11-22(29)18(2)3/h7-13,16,18,21,39H,1,14-15,17H2,2-6H3/t21-/m0/s1
InChIKeyKFOYMXAEVPBVMF-NRFANRHFSA-N
XLogP5.26
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]pyrido[2,3-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]pyrido[2,3-d]pyrimidin-2-one (CID 137278730) 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]pyrido[2,3-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]pyrido[2,3-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]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(C)cc23)[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]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is KFOYMXAEVPBVMF-NRFANRHFSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-7-26(40)36-14-15-37(21(6)17-36)30-23-16-20(5)28(27-24(33)12-9-13-25(27)39)34-31(23)38(32(41)35-30)29-19(4)10-8-11-22(29)18(2)3/h7-13,16,18,21,39H,1,14-15,17H2,2-6H3/t21-/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]pyrido[2,3-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]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 555.65 g/mol, XLogP of 5.26, 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]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 137278730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).