3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C22H25N7O3 — CID 136980191

IUPAC3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccn(C)n4)c[nH]c3n2)c(OC)c1
InChIInChI=1S/C22H25N7O3/c1-12(2)32-21-18-14(15-8-9-29(4)28-15)11-24-19(18)26-22(27-21)25-16-7-6-13(20(30)23-3)10-17(16)31-5/h6-12H,1-5H3,(H,23,30)(H2,24,25,26,27)
InChIKeyAXUKANJSEVGNOY-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.26
Rot. Bonds7

About 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 136980191) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID136980191
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccn(C)n4)c[nH]c3n2)c(OC)c1
InChIInChI=1S/C22H25N7O3/c1-12(2)32-21-18-14(15-8-9-29(4)28-15)11-24-19(18)26-22(27-21)25-16-7-6-13(20(30)23-3)10-17(16)31-5/h6-12H,1-5H3,(H,23,30)(H2,24,25,26,27)
InChIKeyAXUKANJSEVGNOY-UHFFFAOYSA-N
XLogP3.26
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 136980190
3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 121353365
3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 121353375
4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 118644063
4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 121353626
4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 158342182
N-cyclopentyl-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;4-cyclopentyloxy-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-cyclopentyloxy-N-(2-methoxy-4-pyrazol-1-ylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(2-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 159856171
4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
CID 161108983
4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 129263043
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidin-2-yl]amino]benzamide
CID 146702371
4-[(1-cyclopentylbenzimidazol-2-yl)amino]-3-methoxy-N-methylbenzamide
CID 73051604
4-[[4-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-methoxy-N-methylbenzamide
CID 168968587

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 136980191) is 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccn(C)n4)c[nH]c3n2)c(OC)c1.
What is the InChIKey of 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is AXUKANJSEVGNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-12(2)32-21-18-14(15-8-9-29(4)28-15)11-24-19(18)26-22(27-21)25-16-7-6-13(20(30)23-3)10-17(16)31-5/h6-12H,1-5H3,(H,23,30)(H2,24,25,26,27).
What are the key properties of 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 435.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 136980191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).