4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

C25H28N6O2S — CID 58367953

IUPAC4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCCSC)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C25H28N6O2S/c1-16(2)31-15-19(18-7-9-26-14-22(18)31)20-8-10-28-25(29-20)30-21-13-17(5-6-23(21)33-3)24(32)27-11-12-34-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,32)(H,28,29,30)
InChIKeyCAWFHFWTDHXAAI-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.92
Rot. Bonds9

About 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367953) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367953
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCCSC)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C25H28N6O2S/c1-16(2)31-15-19(18-7-9-26-14-22(18)31)20-8-10-28-25(29-20)30-21-13-17(5-6-23(21)33-3)24(32)27-11-12-34-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,32)(H,28,29,30)
InChIKeyCAWFHFWTDHXAAI-UHFFFAOYSA-N
XLogP4.92
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethoxyphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367858
N-(3-methylsulfanylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 58367922
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
azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline
CID 67325952
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
N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58367888
N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 91029306
4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 58367886
3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile
CID 58367866
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367953) is 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NCCSC)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is CAWFHFWTDHXAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16(2)31-15-19(18-7-9-26-14-22(18)31)20-8-10-28-25(29-20)30-21-13-17(5-6-23(21)33-3)24(32)27-11-12-34-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,32)(H,28,29,30).
What are the key properties of 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 476.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-methylsulfanylethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).