N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C21H22N6O2S — CID 58367888

IUPACN-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1
InChIInChI=1S/C21H22N6O2S/c1-14(2)27-13-18(17-7-9-23-12-20(17)27)19-8-10-24-21(26-19)25-15-5-4-6-16(11-15)30(28,29)22-3/h4-14,22H,1-3H3,(H,24,25,26)
InChIKeySGFISSPULFAZCO-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.73
Rot. Bonds6

About N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide

N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58367888) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58367888
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1
InChIInChI=1S/C21H22N6O2S/c1-14(2)27-13-18(17-7-9-23-12-20(17)27)19-8-10-24-21(26-19)25-15-5-4-6-16(11-15)30(28,29)22-3/h4-14,22H,1-3H3,(H,24,25,26)
InChIKeySGFISSPULFAZCO-UHFFFAOYSA-N
XLogP3.73
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367922
4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 89082685
4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-pyridin-2-ylpyrimidin-2-amine
CID 58367945
N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 91029306
N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367911
N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367892
3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
CID 45279657
3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile
CID 58367866
2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-4-carbonitrile
CID 58367882
4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 58367886
N-(2,5-dimethoxyphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367858
N-(3-fluoro-6-methoxycyclohexa-2,4-dien-1-yl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 90837824

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 58367888) is N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1.
What is the InChIKey of N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is SGFISSPULFAZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-14(2)27-13-18(17-7-9-23-12-20(17)27)19-8-10-24-21(26-19)25-15-5-4-6-16(11-15)30(28,29)22-3/h4-14,22H,1-3H3,(H,24,25,26).
What are the key properties of N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58367888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).