N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide

C22H19Cl2FN6O — CID 59460833

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(CNc2c3ncnc(C(=O)NCc4ccc(F)c(Cl)c4)c3nn2C)cc1Cl
InChIInChI=1S/C22H19Cl2FN6O/c1-12-3-4-13(7-15(12)23)9-26-21-19-18(30-31(21)2)20(29-11-28-19)22(32)27-10-14-5-6-17(25)16(24)8-14/h3-8,11,26H,9-10H2,1-2H3,(H,27,32)
InChIKeyKUELFLKDJCNROM-UHFFFAOYSA-N
MW473.34 g/mol
LogP4.66
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59460833) has the molecular formula C22H19Cl2FN6O and a molecular weight of 473.34 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59460833
Molecular FormulaC22H19Cl2FN6O
Molecular Weight473.34 g/mol
Exact Mass472.10
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCc1ccc(CNc2c3ncnc(C(=O)NCc4ccc(F)c(Cl)c4)c3nn2C)cc1Cl
InChIInChI=1S/C22H19Cl2FN6O/c1-12-3-4-13(7-15(12)23)9-26-21-19-18(30-31(21)2)20(29-11-28-19)22(32)27-10-14-5-6-17(25)16(24)8-14/h3-8,11,26H,9-10H2,1-2H3,(H,27,32)
InChIKeyKUELFLKDJCNROM-UHFFFAOYSA-N
XLogP4.66
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10272074, Example 457
CID 42099541
5-Amino-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 130299946
4-[benzyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-6-methylpyrazolo[1,5-a]pyrazine-2-carboxamide
CID 91908403
4-chloro-1-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626855
3-(2-chloro-6-fluorophenyl)-N-[2-(3-chlorophenyl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 132458671
N-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-4-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11154302
5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 12001613
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 12002046
4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 44518364
6-(2-chlorophenyl)-2-N,3-N-dimethyl-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2,3-dicarboxamide
CID 57911536
2-acetyl-6-(2-chlorophenyl)-N-methyl-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 57911540
3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 59460596

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59460833) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide is Cc1ccc(CNc2c3ncnc(C(=O)NCc4ccc(F)c(Cl)c4)c3nn2C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is KUELFLKDJCNROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN6O/c1-12-3-4-13(7-15(12)23)9-26-21-19-18(30-31(21)2)20(29-11-28-19)22(32)27-10-14-5-6-17(25)16(24)8-14/h3-8,11,26H,9-10H2,1-2H3,(H,27,32).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 473.34 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59460833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).