tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C33H36F4N6O4 — CID 156697833

IUPACtert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C(F)(F)F)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3O)nc21
InChIInChI=1S/C33H36F4N6O4/c1-17-12-13-38-25(20(4)33(35,36)37)27(17)43-29-22(14-23(34)26(39-29)21-10-8-9-11-24(21)44)28(40-30(43)45)41-15-19(3)42(16-18(41)2)31(46)47-32(5,6)7/h8-14,18-20,44H,15-16H2,1-7H3/t18-,19+,20?/m0/s1
InChIKeyAZPDBEQDTBJPFO-ABZYKWASSA-N
MW656.68 g/mol
LogP6.50
Rot. Bonds4

About tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156697833) has the molecular formula C33H36F4N6O4 and a molecular weight of 656.68 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156697833
Molecular FormulaC33H36F4N6O4
Molecular Weight656.68 g/mol
Exact Mass656.27
IUPAC Nametert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C(F)(F)F)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3O)nc21
InChIInChI=1S/C33H36F4N6O4/c1-17-12-13-38-25(20(4)33(35,36)37)27(17)43-29-22(14-23(34)26(39-29)21-10-8-9-11-24(21)44)28(40-30(43)45)41-15-19(3)42(16-18(41)2)31(46)47-32(5,6)7/h8-14,18-20,44H,15-16H2,1-7H3/t18-,19+,20?/m0/s1
InChIKeyAZPDBEQDTBJPFO-ABZYKWASSA-N
XLogP6.50
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 162732726
tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 164523666
tert-butyl (2R,5S)-4-[7-(2-amino-3-pyridinyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 164523601
4-[(2S,5R)-4-but-2-ynoyl-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292648
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
tert-butyl (3S)-4-[1-(2,4-dimethyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088583
tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 164523578
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
tert-butyl (3S)-4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732789
tert-butyl (3S)-4-[7-(2-ethenylphenyl)-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168724798
tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
CID 156732252
tert-butyl (3S)-4-[7-[2-(2,2-dideuterioethenyl)phenyl]-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168724740

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156697833) is tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccnc(C(C)C(F)(F)F)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3O)nc21.
What is the InChIKey of tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is AZPDBEQDTBJPFO-ABZYKWASSA-N. The full InChI is InChI=1S/C33H36F4N6O4/c1-17-12-13-38-25(20(4)33(35,36)37)27(17)43-29-22(14-23(34)26(39-29)21-10-8-9-11-24(21)44)28(40-30(43)45)41-15-19(3)42(16-18(41)2)31(46)47-32(5,6)7/h8-14,18-20,44H,15-16H2,1-7H3/t18-,19+,20?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 656.68 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156697833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).