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

C32H37F2N5O3 — CID 158422572

IUPACtert-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
SMILESCC(C)c1ccccc1N1CN=C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C32H37F2N5O3/c1-19(2)21-10-7-8-12-25(21)39-18-35-29(38-15-14-37(17-20(38)3)31(41)42-32(4,5)6)22-16-24(34)28(36-30(22)39)27-23(33)11-9-13-26(27)40/h7-13,16,19-20,40H,14-15,17-18H2,1-6H3/t20-/m0/s1
InChIKeyFYUVGPYPNNKQJT-FQEVSTJZSA-N
MW577.68 g/mol
LogP6.65
Rot. Bonds3

About 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

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 (PubChem CID 158422572) has the molecular formula C32H37F2N5O3 and a molecular weight of 577.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158422572
Molecular FormulaC32H37F2N5O3
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Nametert-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
SMILESCC(C)c1ccccc1N1CN=C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C32H37F2N5O3/c1-19(2)21-10-7-8-12-25(21)39-18-35-29(38-15-14-37(17-20(38)3)31(41)42-32(4,5)6)22-16-24(34)28(36-30(22)39)27-23(33)11-9-13-26(27)40/h7-13,16,19-20,40H,14-15,17-18H2,1-6H3/t20-/m0/s1
InChIKeyFYUVGPYPNNKQJT-FQEVSTJZSA-N
XLogP6.65
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-methyl-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167137013
tert-butyl (3S)-4-[1-(2,4-dimethyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 176529444
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
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146253095
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-[6-fluoro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 155345039
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccccc1N1CN=C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.
What is the InChIKey of 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?
The InChIKey is FYUVGPYPNNKQJT-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H37F2N5O3/c1-19(2)21-10-7-8-12-25(21)39-18-35-29(38-15-14-37(17-20(38)3)31(41)42-32(4,5)6)22-16-24(34)28(36-30(22)39)27-23(33)11-9-13-26(27)40/h7-13,16,19-20,40H,14-15,17-18H2,1-6H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 577.68 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158422572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).