N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

C21H21N5S — CID 58367892

IUPACN-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
SMILESCSc1ccc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)cc1
InChIInChI=1S/C21H21N5S/c1-14(2)26-13-18(17-8-10-22-12-20(17)26)19-9-11-23-21(25-19)24-15-4-6-16(27-3)7-5-15/h4-14H,1-3H3,(H,23,24,25)
InChIKeyRSNMUNFRPWFYKI-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.54
Rot. Bonds5

About N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 58367892) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
PubChem CID58367892
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC NameN-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
SMILESCSc1ccc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)cc1
InChIInChI=1S/C21H21N5S/c1-14(2)26-13-18(17-8-10-22-12-20(17)26)19-9-11-23-21(25-19)24-15-4-6-16(27-3)7-5-15/h4-14H,1-3H3,(H,23,24,25)
InChIKeyRSNMUNFRPWFYKI-UHFFFAOYSA-N
XLogP5.54
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 58367886
4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-pyridin-2-ylpyrimidin-2-amine
CID 58367945
N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367911
N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 91029306
2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-4-carbonitrile
CID 58367882
N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58367888
N-(2,5-dimethoxyphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367858
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
4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
CID 58367953

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (CID 58367892) is N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is CSc1ccc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is RSNMUNFRPWFYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-14(2)26-13-18(17-8-10-22-12-20(17)26)19-9-11-23-21(25-19)24-15-4-6-16(27-3)7-5-15/h4-14H,1-3H3,(H,23,24,25).
What are the key properties of N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 375.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 58367892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).