2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile

C18H18N6O2 — CID 90093703

IUPAC2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile
SMILESCC(C)(CO)n1cc(C(=O)c2ccc(C#N)c(N)c2)c2cnc(N)nc21
InChIInChI=1S/C18H18N6O2/c1-18(2,9-25)24-8-13(12-7-22-17(21)23-16(12)24)15(26)10-3-4-11(6-19)14(20)5-10/h3-5,7-8,25H,9,20H2,1-2H3,(H2,21,22,23)
InChIKeyIMVANDCCXOMNCF-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.43
Rot. Bonds4

About 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile

2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile (PubChem CID 90093703) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile
PubChem CID90093703
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile
SMILESCC(C)(CO)n1cc(C(=O)c2ccc(C#N)c(N)c2)c2cnc(N)nc21
InChIInChI=1S/C18H18N6O2/c1-18(2,9-25)24-8-13(12-7-22-17(21)23-16(12)24)15(26)10-3-4-11(6-19)14(20)5-10/h3-5,7-8,25H,9,20H2,1-2H3,(H2,21,22,23)
InChIKeyIMVANDCCXOMNCF-UHFFFAOYSA-N
XLogP1.43
TPSA143.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Cyanophenyl)-N-{5-[7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}acetamide
CID 70847539
1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 67219570
1-(5-hydroxypentyl)-N-(2-phenylpropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 155549576
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide
CID 162673963
5-(4-cyanophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 60164767
5-cyano-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluoro-benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 68280188
2-(4-Cyano-phenyl)-N-{5-[7-(1-hydroxymethyl-cyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-pyridin-3-yl}-acetamide
CID 70817180
2-(4-cyanophenyl)-N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
CID 70817452
N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 70817539
N-{5-[2-Amino-7-(2-hydroxy-1,1-dimethyl-ethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-pyridin-3-yl}-2-(5-cyano-pyridin-2-yl)-acetamide
CID 70817593
N-[5-({7-[(1S)-2-hydroxy-1-methylethyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}carbonyl)pyridin-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 70817662
N-[5-(2-Amino-7-tert-butyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-pyridin-3-yl]-2-(4-cyano-phenyl)-acetamide
CID 70817957

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile?
The IUPAC name of 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile (CID 90093703) is 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile.
What is the SMILES notation for 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile?
The canonical SMILES for 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile is CC(C)(CO)n1cc(C(=O)c2ccc(C#N)c(N)c2)c2cnc(N)nc21.
What is the InChIKey of 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile?
The InChIKey is IMVANDCCXOMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-18(2,9-25)24-8-13(12-7-22-17(21)23-16(12)24)15(26)10-3-4-11(6-19)14(20)5-10/h3-5,7-8,25H,9,20H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile?
2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile has a molecular weight of 350.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzonitrile is sourced from PubChem (CID 90093703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).