2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine

C19H27N7O2S — CID 90183696

IUPAC2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine
SMILESCc1nc2cnc(Nc3ccnc(NCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C
InChIInChI=1S/C19H27N7O2S/c1-12(2)26-13(3)23-14-10-21-17(9-15(14)26)24-16-7-8-20-18(25-16)22-11-19(4,5)29(6,27)28/h7-10,12H,11H2,1-6H3,(H2,20,21,22,24,25)
InChIKeyFYQBREXHKBTBID-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.09
Rot. Bonds7

About 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine

2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine (PubChem CID 90183696) has the molecular formula C19H27N7O2S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine
PubChem CID90183696
Molecular FormulaC19H27N7O2S
Molecular Weight417.54 g/mol
Exact Mass417.19
IUPAC Name2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine
SMILESCc1nc2cnc(Nc3ccnc(NCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C
InChIInChI=1S/C19H27N7O2S/c1-12(2)26-13(3)23-14-10-21-17(9-15(14)26)24-16-7-8-20-18(25-16)22-11-19(4,5)29(6,27)28/h7-10,12H,11H2,1-6H3,(H2,20,21,22,24,25)
InChIKeyFYQBREXHKBTBID-UHFFFAOYSA-N
XLogP3.09
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine (CID 90183696) is 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine is Cc1nc2cnc(Nc3ccnc(NCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C.
What is the InChIKey of 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is FYQBREXHKBTBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2S/c1-12(2)26-13(3)23-14-10-21-17(9-15(14)26)24-16-7-8-20-18(25-16)22-11-19(4,5)29(6,27)28/h7-10,12H,11H2,1-6H3,(H2,20,21,22,24,25).
What are the key properties of 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine?
2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 417.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methyl-2-methylsulfonylpropyl)-4-N-(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90183696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).