tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate

C19H23N7O3 — CID 90389743

IUPACtert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
SMILESCOc1ccc(Nc2nc(Nc3cnn(C(=O)OC(C)(C)C)c3)ncc2N)cc1
InChIInChI=1S/C19H23N7O3/c1-19(2,3)29-18(27)26-11-13(9-22-26)24-17-21-10-15(20)16(25-17)23-12-5-7-14(28-4)8-6-12/h5-11H,20H2,1-4H3,(H2,21,23,24,25)
InChIKeyCSCFYUJFANMLOO-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.53
Rot. Bonds5

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

tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate (PubChem CID 90389743) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
PubChem CID90389743
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Nametert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
SMILESCOc1ccc(Nc2nc(Nc3cnn(C(=O)OC(C)(C)C)c3)ncc2N)cc1
InChIInChI=1S/C19H23N7O3/c1-19(2,3)29-18(27)26-11-13(9-22-26)24-17-21-10-15(20)16(25-17)23-12-5-7-14(28-4)8-6-12/h5-11H,20H2,1-4H3,(H2,21,23,24,25)
InChIKeyCSCFYUJFANMLOO-UHFFFAOYSA-N
XLogP3.53
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-[[5-amino-2-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl] N-tert-butylcarbamate
CID 174817692
tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 161489259
4-N-(4-methoxyphenyl)-2-N-(1-methylpyrazol-3-yl)pyrimidine-2,4,5-triamine
CID 90389872
tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139475149
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
[4-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexyl]carbamic acid
CID 90390299
tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate
CID 134821945
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
ethyl 5-[4-[[5-amino-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]pyrimidin-4-yl]amino]phenoxy]pentanoate;ethyl 5-[4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]purin-9-yl]phenoxy]pentanoate
CID 159383860
tert-butyl N-[[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenyl]methyl]carbamate;ethane
CID 144742959
4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 142898924
methyl 5-amino-6-(4-methoxyanilino)pyridine-2-carboxylate
CID 114404918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate (CID 90389743) is tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate is COc1ccc(Nc2nc(Nc3cnn(C(=O)OC(C)(C)C)c3)ncc2N)cc1.
What is the InChIKey of tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
The InChIKey is CSCFYUJFANMLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-19(2,3)29-18(27)26-11-13(9-22-26)24-17-21-10-15(20)16(25-17)23-12-5-7-14(28-4)8-6-12/h5-11H,20H2,1-4H3,(H2,21,23,24,25).
What are the key properties of tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate?
tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 90389743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).