tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride

C43H37Cl5N8O2 — CID 157378992

IUPACtert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccnn12.Cl.Clc1ccc(CNc2cc(-c3ccccc3)nc3ccnn23)c(Cl)c1
InChIInChI=1S/C24H22Cl2N4O2.C19H14Cl2N4.ClH/c1-24(2,3)32-23(31)29(15-17-9-10-18(25)13-19(17)26)22-14-20(16-7-5-4-6-8-16)28-21-11-12-27-30(21)22;20-15-7-6-14(16(21)10-15)12-22-19-11-17(13-4-2-1-3-5-13)24-18-8-9-23-25(18)19;/h4-14H,15H2,1-3H3;1-11,22H,12H2;1H
InChIKeyGPIDOBNBDXQKSS-UHFFFAOYSA-N
MW875.09 g/mol
LogP12.38
Rot. Bonds8

About tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride

tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride (PubChem CID 157378992) has the molecular formula C43H37Cl5N8O2 and a molecular weight of 875.09 g/mol. Its IUPAC name is tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
PubChem CID157378992
Molecular FormulaC43H37Cl5N8O2
Molecular Weight875.09 g/mol
Exact Mass872.15
IUPAC Nametert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccnn12.Cl.Clc1ccc(CNc2cc(-c3ccccc3)nc3ccnn23)c(Cl)c1
InChIInChI=1S/C24H22Cl2N4O2.C19H14Cl2N4.ClH/c1-24(2,3)32-23(31)29(15-17-9-10-18(25)13-19(17)26)22-14-20(16-7-5-4-6-8-16)28-21-11-12-27-30(21)22;20-15-7-6-14(16(21)10-15)12-22-19-11-17(13-4-2-1-3-5-13)24-18-8-9-23-25(18)19;/h4-14H,15H2,1-3H3;1-11,22H,12H2;1H
InChIKeyGPIDOBNBDXQKSS-UHFFFAOYSA-N
XLogP12.38
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.09
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride with MolForge

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Related Compounds

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
CID 135156530
US10844067, Example 29
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tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
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tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 57782001
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
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tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 71026952
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 76603963
[2-(4-Chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamic acid
CID 118142898
tert-butyl N-[3-(4-chloro-3-fluoro-phenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-N-methyl-carbamat
CID 118143138
tert-butyl N-[3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
CID 118143214
tert-butyl N-[(2S)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
CID 118194545
tert-butyl N-[(2R)-3-(4-chlorophenyl)-2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
CID 118194547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
The IUPAC name of tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride (CID 157378992) is tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
The canonical SMILES for tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccnn12.Cl.Clc1ccc(CNc2cc(-c3ccccc3)nc3ccnn23)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
The InChIKey is GPIDOBNBDXQKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O2.C19H14Cl2N4.ClH/c1-24(2,3)32-23(31)29(15-17-9-10-18(25)13-19(17)26)22-14-20(16-7-5-4-6-8-16)28-21-11-12-27-30(21)22;20-15-7-6-14(16(21)10-15)12-22-19-11-17(13-4-2-1-3-5-13)24-18-8-9-23-25(18)19;/h4-14H,15H2,1-3H3;1-11,22H,12H2;1H.
What are the key properties of tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride?
tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride has a molecular weight of 875.09 g/mol, XLogP of 12.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;N-[(2,4-dichlorophenyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride is sourced from PubChem (CID 157378992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).