tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C23H24Cl2FN5O3 — CID 155344994

IUPACtert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1nc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1Cl
InChIInChI=1S/C23H24Cl2FN5O3/c1-23(2,3)34-22(32)31-10-8-30(9-11-31)20-13-12-14(24)18(27-19(13)28-21(25)29-20)17-15(26)6-5-7-16(17)33-4/h5-7,12H,8-11H2,1-4H3
InChIKeyZQALRQOFOKJRIS-UHFFFAOYSA-N
MW508.38 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155344994) has the molecular formula C23H24Cl2FN5O3 and a molecular weight of 508.38 g/mol. Its IUPAC name is tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID155344994
Molecular FormulaC23H24Cl2FN5O3
Molecular Weight508.38 g/mol
Exact Mass507.12
IUPAC Nametert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1nc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1Cl
InChIInChI=1S/C23H24Cl2FN5O3/c1-23(2,3)34-22(32)31-10-8-30(9-11-31)20-13-12-14(24)18(27-19(13)28-21(25)29-20)17-15(26)6-5-7-16(17)33-4/h5-7,12H,8-11H2,1-4H3
InChIKeyZQALRQOFOKJRIS-UHFFFAOYSA-N
XLogP5.20
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidine
CID 165101372
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 131965147
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886
tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 172824653
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 165103439
tert-butyl (3R)-4-[2-chloro-6-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylate
CID 175309532
tert-butyl 4-[3-cyano-6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
CID 175170167
3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
CID 146235243
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 137082440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155344994) is tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1nc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2cc1Cl.
What is the InChIKey of tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZQALRQOFOKJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O3/c1-23(2,3)34-22(32)31-10-8-30(9-11-31)20-13-12-14(24)18(27-19(13)28-21(25)29-20)17-15(26)6-5-7-16(17)33-4/h5-7,12H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 508.38 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155344994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).