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

C20H22N6O2S — CID 118868949

IUPACN-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cccc3cnn(C)c23)C1
InChIInChI=1S/C20H22N6O2S/c1-25(20-16-6-7-21-19(16)22-12-23-20)15-8-13(9-15)11-29(27,28)17-5-3-4-14-10-24-26(2)18(14)17/h3-7,10,12-13,15H,8-9,11H2,1-2H3,(H,21,22,23)
InChIKeyZNYVCNNRCFFDAF-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.53
Rot. Bonds5

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

N-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868949) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868949
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cccc3cnn(C)c23)C1
InChIInChI=1S/C20H22N6O2S/c1-25(20-16-6-7-21-19(16)22-12-23-20)15-8-13(9-15)11-29(27,28)17-5-3-4-14-10-24-26(2)18(14)17/h3-7,10,12-13,15H,8-9,11H2,1-2H3,(H,21,22,23)
InChIKeyZNYVCNNRCFFDAF-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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868949) is N-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cccc3cnn(C)c23)C1.
What is the InChIKey of N-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZNYVCNNRCFFDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-25(20-16-6-7-21-19(16)22-12-23-20)15-8-13(9-15)11-29(27,28)17-5-3-4-14-10-24-26(2)18(14)17/h3-7,10,12-13,15H,8-9,11H2,1-2H3,(H,21,22,23).
What are the key properties of N-methyl-N-[3-[(1-methylindazol-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[(1-methylindazol-7-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-7-yl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).