1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C30H33F2N7O3 — CID 163738028

IUPAC1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(O)N(c3c(C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc32)C[C@H]1C
InChIInChI=1S/C30H33F2N7O3/c1-7-23(41)37-12-17(5)38(13-16(37)4)28-19-11-21(32)26(24-20(31)9-8-10-22(24)40)35-29(19)39(30(42)36-28)27-18(6)33-14-34-25(27)15(2)3/h7-11,14-17,30,40,42H,1,12-13H2,2-6H3/t16-,17+,30?/m1/s1
InChIKeyLFIKJRSPRIANFH-KHHSMVOOSA-N
MW577.64 g/mol
LogP4.24
Rot. Bonds4

About 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 163738028) has the molecular formula C30H33F2N7O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID163738028
Molecular FormulaC30H33F2N7O3
Molecular Weight577.64 g/mol
Exact Mass577.26
IUPAC Name1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(O)N(c3c(C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc32)C[C@H]1C
InChIInChI=1S/C30H33F2N7O3/c1-7-23(41)37-12-17(5)38(13-16(37)4)28-19-11-21(32)26(24-20(31)9-8-10-22(24)40)35-29(19)39(30(42)36-28)27-18(6)33-14-34-25(27)15(2)3/h7-11,14-17,30,40,42H,1,12-13H2,2-6H3/t16-,17+,30?/m1/s1
InChIKeyLFIKJRSPRIANFH-KHHSMVOOSA-N
XLogP4.24
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5S)-4-[6-fluoro-7-(2-fluorophenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 167152657
16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,6,11,23,26-hexazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-10-one
CID 167069927
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146253071
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
1-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-7-yl]prop-2-en-1-one
CID 177014982
1-[(3S)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methoxy-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 170286143
16,19-difluoro-24-hydroxy-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-oxa-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-10-one
CID 167069831
1-[(2R,5S)-4-[1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146236276
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
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
11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 165159199
12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 166056159

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 163738028) is 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=NC(O)N(c3c(C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc32)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is LFIKJRSPRIANFH-KHHSMVOOSA-N. The full InChI is InChI=1S/C30H33F2N7O3/c1-7-23(41)37-12-17(5)38(13-16(37)4)28-19-11-21(32)26(24-20(31)9-8-10-22(24)40)35-29(19)39(30(42)36-28)27-18(6)33-14-34-25(27)15(2)3/h7-11,14-17,30,40,42H,1,12-13H2,2-6H3/t16-,17+,30?/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 577.64 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163738028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).