N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

C21H20BrN5 — CID 58367911

IUPACN-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
SMILESCc1cc(Br)cc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1
InChIInChI=1S/C21H20BrN5/c1-13(2)27-12-18(17-4-6-23-11-20(17)27)19-5-7-24-21(26-19)25-16-9-14(3)8-15(22)10-16/h4-13H,1-3H3,(H,24,25,26)
InChIKeyHPMNKAPALRYABP-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.89
Rot. Bonds4

About N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 58367911) has the molecular formula C21H20BrN5 and a molecular weight of 422.33 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
PubChem CID58367911
Molecular FormulaC21H20BrN5
Molecular Weight422.33 g/mol
Exact Mass421.09
IUPAC NameN-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
SMILESCc1cc(Br)cc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1
InChIInChI=1S/C21H20BrN5/c1-13(2)27-12-18(17-4-6-23-11-20(17)27)19-5-7-24-21(26-19)25-16-9-14(3)8-15(22)10-16/h4-13H,1-3H3,(H,24,25,26)
InChIKeyHPMNKAPALRYABP-UHFFFAOYSA-N
XLogP5.89
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 91029306
3-methyl-5-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
CID 45279657
4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 89082685
N-(4-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367892
N-(3-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367922
4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-pyridin-2-ylpyrimidin-2-amine
CID 58367945
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-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58367888
3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile
CID 58367866
N-(2,5-dimethoxyphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367858
N-(3-bromo-5-methylphenyl)-4-methylpyrimidin-2-amine
CID 67249356

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (CID 58367911) is N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is Cc1cc(Br)cc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is HPMNKAPALRYABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5/c1-13(2)27-12-18(17-4-6-23-11-20(17)27)19-5-7-24-21(26-19)25-16-9-14(3)8-15(22)10-16/h4-13H,1-3H3,(H,24,25,26).
What are the key properties of N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?
N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 422.33 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 58367911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).