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

C31H34F2N6O2 — CID 167152657

IUPAC1-[(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
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(O)N(c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc32)C[C@H]1C
InChIInChI=1S/C31H34F2N6O2/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-22-14-24(33)27(21-10-8-9-11-23(21)32)35-30(22)39(31(41)36-29)28-18(4)12-13-34-26(28)17(2)3/h7-14,17,19-20,31,41H,1,15-16H2,2-6H3/t19-,20+,31?/m1/s1
InChIKeyDFEOQXQCHMILKP-ZCIPHSPUSA-N
MW560.65 g/mol
LogP5.14
Rot. Bonds4

About 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

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 (PubChem CID 167152657) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID167152657
Molecular FormulaC31H34F2N6O2
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC Name1-[(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
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(O)N(c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc32)C[C@H]1C
InChIInChI=1S/C31H34F2N6O2/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-22-14-24(33)27(21-10-8-9-11-23(21)32)35-30(22)39(31(41)36-29)28-18(4)12-13-34-26(28)17(2)3/h7-14,17,19-20,31,41H,1,15-16H2,2-6H3/t19-,20+,31?/m1/s1
InChIKeyDFEOQXQCHMILKP-ZCIPHSPUSA-N
XLogP5.14
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
7-(2-dimethylphosphorylphenyl)-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 153292673
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
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
1-[(2R,5S)-4-[1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146236226
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
6-chloro-7-(2,3-difluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292600
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)
CID 158353651
1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(5-propan-2-yl-1,3-thiazol-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146254474
11,13-difluoro-12-(2-fluorophenyl)-4,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165158593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1C[C@H](C)N(C2=NC(O)N(c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc32)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is DFEOQXQCHMILKP-ZCIPHSPUSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-22-14-24(33)27(21-10-8-9-11-23(21)32)35-30(22)39(31(41)36-29)28-18(4)12-13-34-26(28)17(2)3/h7-14,17,19-20,31,41H,1,15-16H2,2-6H3/t19-,20+,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.65 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167152657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).