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

C35H40F2N6O3 — CID 153292828

IUPAC1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(CN(C)C)cc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C
InChIInChI=1S/C35H40F2N6O3/c1-9-29(45)41-16-22(6)42(17-21(41)5)33-25-15-27(37)31(30-26(36)11-10-12-28(30)44)38-34(25)43(35(46)39-33)32-20(4)13-23(18-40(7)8)14-24(32)19(2)3/h9-15,19,21-22,44H,1,16-18H2,2-8H3/t21-,22+/m1/s1
InChIKeyBTHMPYOVTBNRAE-YADHBBJMSA-N
MW630.74 g/mol
LogP5.54
Rot. Bonds7

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

1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292828) has the molecular formula C35H40F2N6O3 and a molecular weight of 630.74 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292828
Molecular FormulaC35H40F2N6O3
Molecular Weight630.74 g/mol
Exact Mass630.31
IUPAC Name1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(CN(C)C)cc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C
InChIInChI=1S/C35H40F2N6O3/c1-9-29(45)41-16-22(6)42(17-21(41)5)33-25-15-27(37)31(30-26(36)11-10-12-28(30)44)38-34(25)43(35(46)39-33)32-20(4)13-23(18-40(7)8)14-24(32)19(2)3/h9-15,19,21-22,44H,1,16-18H2,2-8H3/t21-,22+/m1/s1
InChIKeyBTHMPYOVTBNRAE-YADHBBJMSA-N
XLogP5.54
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292828) is 1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(CN(C)C)cc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is BTHMPYOVTBNRAE-YADHBBJMSA-N. The full InChI is InChI=1S/C35H40F2N6O3/c1-9-29(45)41-16-22(6)42(17-21(41)5)33-25-15-27(37)31(30-26(36)11-10-12-28(30)44)38-34(25)43(35(46)39-33)32-20(4)13-23(18-40(7)8)14-24(32)19(2)3/h9-15,19,21-22,44H,1,16-18H2,2-8H3/t21-,22+/m1/s1.
What are the key properties of 1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 630.74 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).