N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H22N6O2S — CID 118868920

IUPACN-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccc3c(cnn3C)c2)C1
InChIInChI=1S/C20H22N6O2S/c1-25(20-17-5-6-21-19(17)22-12-23-20)15-7-13(8-15)11-29(27,28)16-3-4-18-14(9-16)10-24-26(18)2/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,21,22,23)
InChIKeyIWYQGKABFOIXJU-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.53
Rot. Bonds5

About N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868920) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868920
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccc3c(cnn3C)c2)C1
InChIInChI=1S/C20H22N6O2S/c1-25(20-17-5-6-21-19(17)22-12-23-20)15-7-13(8-15)11-29(27,28)16-3-4-18-14(9-16)10-24-26(18)2/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,21,22,23)
InChIKeyIWYQGKABFOIXJU-UHFFFAOYSA-N
XLogP2.53
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N^4^-1H-Indazol-4-YL-N^2^-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 15980171
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
6-(2h-Indazol-4-Yl)-1-Methyl-N-[3-(Methylsulfonyl)propyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44181062
N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868914
7-(Cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 70684314
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(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
(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720614
N,N-dimethyl-1-[1-[2-(1-methyl-5-methylsulfonylindol-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
CID 162643444
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
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 N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868920) is N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccc3c(cnn3C)c2)C1.
What is the InChIKey of N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IWYQGKABFOIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-25(20-17-5-6-21-19(17)22-12-23-20)15-7-13(8-15)11-29(27,28)16-3-4-18-14(9-16)10-24-26(18)2/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,21,22,23).
What are the key properties of N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 410.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[(1-methylindazol-5-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).