4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine

C19H17N5O2S — CID 70671364

IUPAC4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCc1nc(N)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1cnc2[nH]ccc2c1
InChIInChI=1S/C19H17N5O2S/c1-11-16(14-9-13-7-8-21-18(13)22-10-14)17(24-19(20)23-11)12-3-5-15(6-4-12)27(2,25)26/h3-10H,1-2H3,(H,21,22)(H2,20,23,24)
InChIKeyYSAMAVDLYTVJPC-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.98
Rot. Bonds3

About 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine

4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine (PubChem CID 70671364) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
PubChem CID70671364
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCc1nc(N)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1cnc2[nH]ccc2c1
InChIInChI=1S/C19H17N5O2S/c1-11-16(14-9-13-7-8-21-18(13)22-10-14)17(24-19(20)23-11)12-3-5-15(6-4-12)27(2,25)26/h3-10H,1-2H3,(H,21,22)(H2,20,23,24)
InChIKeyYSAMAVDLYTVJPC-UHFFFAOYSA-N
XLogP2.98
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine (CID 70671364) is 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine is Cc1nc(N)nc(-c2ccc(S(C)(=O)=O)cc2)c1-c1cnc2[nH]ccc2c1.
What is the InChIKey of 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
The InChIKey is YSAMAVDLYTVJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-11-16(14-9-13-7-8-21-18(13)22-10-14)17(24-19(20)23-11)12-3-5-15(6-4-12)27(2,25)26/h3-10H,1-2H3,(H,21,22)(H2,20,23,24).
What are the key properties of 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine?
4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine has a molecular weight of 379.45 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 70671364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).