tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate

C17H17ClN6O2 — CID 139474896

IUPACtert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cn2)cn1
InChIInChI=1S/C17H17ClN6O2/c1-17(2,3)26-16(25)24-10-11(8-21-24)13-5-4-12(9-20-13)22-14-6-7-19-15(18)23-14/h4-10H,1-3H3,(H,19,22,23)
InChIKeyMXGVZHPBPSDGAM-UHFFFAOYSA-N
MW372.82 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate

tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate (PubChem CID 139474896) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate
PubChem CID139474896
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Nametert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cn2)cn1
InChIInChI=1S/C17H17ClN6O2/c1-17(2,3)26-16(25)24-10-11(8-21-24)13-5-4-12(9-20-13)22-14-6-7-19-15(18)23-14/h4-10H,1-3H3,(H,19,22,23)
InChIKeyMXGVZHPBPSDGAM-UHFFFAOYSA-N
XLogP3.92
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-2-fluorophenyl]pyrazole-1-carboxylate
CID 137387395
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 159958548
7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline;tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 158625736
tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139475149
tert-butyl 4-[4-[(2-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139474960
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate
CID 139474967
4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
CID 51063735
6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane
CID 162135452
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 118914282
tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 175916540
2-chloro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 60727037
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate (CID 139474896) is tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cn2)cn1.
What is the InChIKey of tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate?
The InChIKey is MXGVZHPBPSDGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-17(2,3)26-16(25)24-10-11(8-21-24)13-5-4-12(9-20-13)22-14-6-7-19-15(18)23-14/h4-10H,1-3H3,(H,19,22,23).
What are the key properties of tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate?
tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate has a molecular weight of 372.82 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate is sourced from PubChem (CID 139474896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).