tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

C37H38ClFN10O4 — CID 160751081

IUPACtert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.Cc1nccc(Nc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)c(F)c2)n1
InChIInChI=1S/C19H20FN5O2.C18H18ClN5O2/c1-12-21-8-7-17(23-12)24-14-5-6-15(16(20)9-14)13-10-22-25(11-13)18(26)27-19(2,3)4;1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15/h5-11H,1-4H3,(H,21,23,24);4-11H,1-3H3,(H,20,22,23)
InChIKeyRWVDJEJHDJMUDO-UHFFFAOYSA-N
MW741.23 g/mol
LogP8.83
Rot. Bonds6

About tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (PubChem CID 160751081) has the molecular formula C37H38ClFN10O4 and a molecular weight of 741.23 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
PubChem CID160751081
Molecular FormulaC37H38ClFN10O4
Molecular Weight741.23 g/mol
Exact Mass740.28
IUPAC Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.Cc1nccc(Nc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)c(F)c2)n1
InChIInChI=1S/C19H20FN5O2.C18H18ClN5O2/c1-12-21-8-7-17(23-12)24-14-5-6-15(16(20)9-14)13-10-22-25(11-13)18(26)27-19(2,3)4;1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15/h5-11H,1-4H3,(H,21,23,24);4-11H,1-3H3,(H,20,22,23)
InChIKeyRWVDJEJHDJMUDO-UHFFFAOYSA-N
XLogP8.83
TPSA163.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.23
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888385
1-{4-[7-Amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}-3-(3-fluorophenyl)urea
CID 44560450
4-{4-[8-(3-Dimethylamino-phenyl)-[1,2,4]-triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839726
(S)-tert-butyl 4-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)-2-methylpiperazine-1-carboxylate
CID 58386282
4-{4-[8-(4-Fluoro-phenyl)-[1,2,4]-triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 59612413
2-[4-[4-[[8-[1-(4-fluorophenyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 59612427
2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
CID 129140079
9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-fluoro-6-propan-2-ylphenyl)-7H-purin-8-one
CID 129140172
9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140181
US10894784, Example 121.01
CID 129261782
US11208400, Example 33
CID 163200951
4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (CID 160751081) is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.Cc1nccc(Nc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)c(F)c2)n1.
What is the InChIKey of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is RWVDJEJHDJMUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2.C18H18ClN5O2/c1-12-21-8-7-17(23-12)24-14-5-6-15(16(20)9-14)13-10-22-25(11-13)18(26)27-19(2,3)4;1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15/h5-11H,1-4H3,(H,21,23,24);4-11H,1-3H3,(H,20,22,23).
What are the key properties of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 741.23 g/mol, XLogP of 8.83, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[2-fluoro-4-[(2-methylpyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 160751081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).