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

C35H41F2N7O2 — CID 153292616

IUPAC7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[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(N)cccc4F)c(F)cc23)C[C@H]1C
InChIInChI=1S/C35H41F2N7O2/c1-9-29(45)42-16-22(6)43(17-21(42)5)33-25-15-27(37)31(30-26(36)11-10-12-28(30)38)39-34(25)44(35(46)40-33)32-20(4)13-23(18-41(7)8)14-24(32)19(2)3/h9-15,19,21-22H,1,16-18,38H2,2-8H3/t21-,22+/m1/s1
InChIKeyAVEDDXPAXNZFOJ-YADHBBJMSA-N
MW629.76 g/mol
LogP5.41
Rot. Bonds7

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

7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292616) has the molecular formula C35H41F2N7O2 and a molecular weight of 629.76 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
PubChem CID153292616
Molecular FormulaC35H41F2N7O2
Molecular Weight629.76 g/mol
Exact Mass629.33
IUPAC Name7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[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(N)cccc4F)c(F)cc23)C[C@H]1C
InChIInChI=1S/C35H41F2N7O2/c1-9-29(45)42-16-22(6)43(17-21(42)5)33-25-15-27(37)31(30-26(36)11-10-12-28(30)38)39-34(25)44(35(46)40-33)32-20(4)13-23(18-41(7)8)14-24(32)19(2)3/h9-15,19,21-22H,1,16-18,38H2,2-8H3/t21-,22+/m1/s1
InChIKeyAVEDDXPAXNZFOJ-YADHBBJMSA-N
XLogP5.41
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
CID 138461159
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292638
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
CID 164772885
(4R,7R)-12-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409835
7-(2,6-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292881
6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 148660036
7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropyl-2-piperazin-1-ylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-[2-(4-methylpiperazin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
CID 158147943
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one
CID 153292909
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-6-fluoro-7-(2-methylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 151696715
7-(2-amino-6-fluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(2-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 163564115
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292851
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-methylphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164811581

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 153292616) is 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[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(N)cccc4F)c(F)cc23)C[C@H]1C.
What is the InChIKey of 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The InChIKey is AVEDDXPAXNZFOJ-YADHBBJMSA-N. The full InChI is InChI=1S/C35H41F2N7O2/c1-9-29(45)42-16-22(6)43(17-21(42)5)33-25-15-27(37)31(30-26(36)11-10-12-28(30)38)39-34(25)44(35(46)40-33)32-20(4)13-23(18-41(7)8)14-24(32)19(2)3/h9-15,19,21-22H,1,16-18,38H2,2-8H3/t21-,22+/m1/s1.
What are the key properties of 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 629.76 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-6-fluorophenyl)-1-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).