tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C24H27F2N5O4 — CID 167137013

IUPACtert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(C)c2nc(-c3c(O)cccc3F)c(F)cc12
InChIInChI=1S/C24H27F2N5O4/c1-13-12-30(23(34)35-24(2,3)4)9-10-31(13)21-14-11-16(26)19(18-15(25)7-6-8-17(18)32)27-20(14)29(5)22(33)28-21/h6-8,11,13,32H,9-10,12H2,1-5H3/t13-/m0/s1
InChIKeyLNXYYYZPDDYXQL-ZDUSSCGKSA-N
MW487.51 g/mol
LogP3.42
Rot. Bonds2

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

tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 167137013) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID167137013
Molecular FormulaC24H27F2N5O4
Molecular Weight487.51 g/mol
Exact Mass487.20
IUPAC Nametert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(C)c2nc(-c3c(O)cccc3F)c(F)cc12
InChIInChI=1S/C24H27F2N5O4/c1-13-12-30(23(34)35-24(2,3)4)9-10-31(13)21-14-11-16(26)19(18-15(25)7-6-8-17(18)32)27-20(14)29(5)22(33)28-21/h6-8,11,13,32H,9-10,12H2,1-5H3/t13-/m0/s1
InChIKeyLNXYYYZPDDYXQL-ZDUSSCGKSA-N
XLogP3.42
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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 (3S)-4-[1-(2-cyano-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 163377990
tert-butyl (3S)-4-[1-[4-(aminomethyl)-2,6-dimethylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 163377951
tert-butyl (3S)-4-[1-(4-bromo-2-methyl-6-propan-2-ylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156750043
tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 140956838
tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-(2-tert-butylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167658825
tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088617
tert-butyl (3S)-4-[6-fluoro-7-(6-fluoro-1-benzofuran-7-yl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 155774947
tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146235218
tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 158422572
tert-butyl (3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254522
(3S)-4-[1-[4-(aminomethyl)-2,6-dimethylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 170338599

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 167137013) is tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(C)c2nc(-c3c(O)cccc3F)c(F)cc12.
What is the InChIKey of tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is LNXYYYZPDDYXQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27F2N5O4/c1-13-12-30(23(34)35-24(2,3)4)9-10-31(13)21-14-11-16(26)19(18-15(25)7-6-8-17(18)32)27-20(14)29(5)22(33)28-21/h6-8,11,13,32H,9-10,12H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167137013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).