tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride

C53H49ClF3N19O5 — CID 157103062

IUPACtert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N.Cl.Nc1cnc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N.[H]/N=C(\N)c1cc(-c2ncco2)n(Cc2ccccc2F)n1
InChIInChI=1S/C22H22FN7O3.C17H14FN7O.C14H12FN5O.ClH/c1-22(2,3)33-21(31)27-16-11-26-19(28-18(16)24)15-10-17(20-25-8-9-32-20)30(29-15)12-13-6-4-5-7-14(13)23;18-11-4-2-1-3-10(11)9-25-14(17-21-5-6-26-17)7-13(24-25)16-22-8-12(19)15(20)23-16;15-10-4-2-1-3-9(10)8-20-12(14-18-5-6-21-14)7-11(19-20)13(16)17;/h4-11H,12H2,1-3H3,(H,27,31)(H2,24,26,28);1-8H,9,19H2,(H2,20,22,23);1-7H,8H2,(H3,16,17);1H
InChIKeyVDKJNRYQLBGCCW-UHFFFAOYSA-N
MW1124.55 g/mol
LogP8.89
Rot. Bonds13

About tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride

tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride (PubChem CID 157103062) has the molecular formula C53H49ClF3N19O5 and a molecular weight of 1124.55 g/mol. Its IUPAC name is tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
PubChem CID157103062
Molecular FormulaC53H49ClF3N19O5
Molecular Weight1124.55 g/mol
Exact Mass1123.38
IUPAC Nametert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N.Cl.Nc1cnc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N.[H]/N=C(\N)c1cc(-c2ncco2)n(Cc2ccccc2F)n1
InChIInChI=1S/C22H22FN7O3.C17H14FN7O.C14H12FN5O.ClH/c1-22(2,3)33-21(31)27-16-11-26-19(28-18(16)24)15-10-17(20-25-8-9-32-20)30(29-15)12-13-6-4-5-7-14(13)23;18-11-4-2-1-3-10(11)9-25-14(17-21-5-6-26-17)7-13(24-25)16-22-8-12(19)15(20)23-16;15-10-4-2-1-3-9(10)8-20-12(14-18-5-6-21-14)7-11(19-20)13(16)17;/h4-11H,12H2,1-3H3,(H,27,31)(H2,24,26,28);1-8H,9,19H2,(H2,20,22,23);1-7H,8H2,(H3,16,17);1H
InChIKeyVDKJNRYQLBGCCW-UHFFFAOYSA-N
XLogP8.89
TPSA349.37 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001124.55
LogP ≤ 58.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride with MolForge

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Related Compounds

6-amino-2-(1-(2-fluorobenzyl)-5-(oxazol-2-yl)-1H-pyrazol-3-yl)-7-methyl-7H-purin-8(9H)-one
CID 56598119
methyl 4,6-diamino-2-(1-(2-fluorobenzyl)-5-(oxazol-2-yl)-1H-pyrazol-3-yl)pyrimidin-5-yl(methyl)carbamate
CID 68109065
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]acetamide
CID 68111967
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 68112000
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]benzamide
CID 68642211
2-[1-[(2-Fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 68642259
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate
CID 68642340
tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate
CID 68642393
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 68642400
2-[1-[(2-Fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine
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5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
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5-(Benzhydrylideneamino)-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 87527963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?
The IUPAC name of tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride (CID 157103062) is tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?
The canonical SMILES for tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride is CC(C)(C)OC(=O)Nc1cnc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N.Cl.Nc1cnc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N.[H]/N=C(\N)c1cc(-c2ncco2)n(Cc2ccccc2F)n1.
What is the InChIKey of tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?
The InChIKey is VDKJNRYQLBGCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3.C17H14FN7O.C14H12FN5O.ClH/c1-22(2,3)33-21(31)27-16-11-26-19(28-18(16)24)15-10-17(20-25-8-9-32-20)30(29-15)12-13-6-4-5-7-14(13)23;18-11-4-2-1-3-10(11)9-25-14(17-21-5-6-26-17)7-13(24-25)16-22-8-12(19)15(20)23-16;15-10-4-2-1-3-9(10)8-20-12(14-18-5-6-21-14)7-11(19-20)13(16)17;/h4-11H,12H2,1-3H3,(H,27,31)(H2,24,26,28);1-8H,9,19H2,(H2,20,22,23);1-7H,8H2,(H3,16,17);1H.
What are the key properties of tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride?
tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride has a molecular weight of 1124.55 g/mol, XLogP of 8.89, 13 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride is sourced from PubChem (CID 157103062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).