5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine

C23H25N7O2S — CID 169155726

IUPAC5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
SMILESCc1cc(Nc2nc(Cc3ccc(S(C)(=O)=O)cc3)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIInChI=1S/C23H25N7O2S/c1-14-10-20(29-28-14)27-23-21(16-6-7-16)22(17-12-24-30(2)13-17)25-19(26-23)11-15-4-8-18(9-5-15)33(3,31)32/h4-5,8-10,12-13,16H,6-7,11H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyBKPHKQKVJBUXHR-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.52
Rot. Bonds7

About 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine

5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine (PubChem CID 169155726) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
PubChem CID169155726
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
SMILESCc1cc(Nc2nc(Cc3ccc(S(C)(=O)=O)cc3)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIInChI=1S/C23H25N7O2S/c1-14-10-20(29-28-14)27-23-21(16-6-7-16)22(17-12-24-30(2)13-17)25-19(26-23)11-15-4-8-18(9-5-15)33(3,31)32/h4-5,8-10,12-13,16H,6-7,11H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyBKPHKQKVJBUXHR-UHFFFAOYSA-N
XLogP3.52
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Cep-33779
CID 57336812
N^4^-1H-Indazol-4-YL-N^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 15980171
5-Cyclopropyl-N2-(2,6-difluoro-4-(methylsulfonyl)phenyl)-N2-methyl-6-(1-methyl-1H-imidazol-4-yl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 169155658
6-(2h-Indazol-4-Yl)-1-Methyl-N-[3-(Methylsulfonyl)propyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44181062
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[3-(1-methyl-piperidin-4-yl)-phenyl]-amine
CID 57502388
Arylpyrazole, 25
CID 44143425
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
5-(3-Cyclopropylsulfonylphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 122193263
N4-(1H-indazol-4-yl)-N4-methyl-N2-(3-(methylsulfonyl)phenyl)pyrimidine-2,4-diamine
CID 16663248
1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 10432939
7-cyclohexyl-6-[4-(3-methylsulfonylphenyl)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958116
6-(1h-Indazol-4-yl)-1-methyl-n-(4-(methylsulfonyl)phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44180268

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine (CID 169155726) is 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine is Cc1cc(Nc2nc(Cc3ccc(S(C)(=O)=O)cc3)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1.
What is the InChIKey of 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is BKPHKQKVJBUXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-14-10-20(29-28-14)27-23-21(16-6-7-16)22(17-12-24-30(2)13-17)25-19(26-23)11-15-4-8-18(9-5-15)33(3,31)32/h4-5,8-10,12-13,16H,6-7,11H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 463.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-(1-methylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 169155726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).