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

C31H31ClFN5O3 — CID 137278705

IUPAC1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H31ClFN5O3/c1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-21(32)27(26-22(33)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5/h6-13,16,18,39H,1,14-15,17H2,2-5H3/t18-/m0/s1
InChIKeyALVBOCLDVKPTKF-SFHVURJKSA-N
MW576.07 g/mol
LogP5.47
Rot. Bonds4

About 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 137278705) has the molecular formula C31H31ClFN5O3 and a molecular weight of 576.07 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID137278705
Molecular FormulaC31H31ClFN5O3
Molecular Weight576.07 g/mol
Exact Mass575.21
IUPAC Name1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H31ClFN5O3/c1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-21(32)27(26-22(33)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5/h6-13,16,18,39H,1,14-15,17H2,2-5H3/t18-/m0/s1
InChIKeyALVBOCLDVKPTKF-SFHVURJKSA-N
XLogP5.47
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.07
LogP ≤ 55.47
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 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 137278705) is 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-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(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is ALVBOCLDVKPTKF-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31ClFN5O3/c1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-21(32)27(26-22(33)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5/h6-13,16,18,39H,1,14-15,17H2,2-5H3/t18-/m0/s1.
What are the key properties of 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 576.07 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 137278705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).