2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C17H15F3N6O — CID 25020428

IUPAC2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCC(CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1
InChIInChI=1S/C17H15F3N6O/c1-2-11(8-27)25-16-24-5-9(4-21)14(26-16)13-7-23-15-12(13)3-10(6-22-15)17(18,19)20/h3,5-7,11,27H,2,8H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyRIADONACVMCYPL-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.09
Rot. Bonds5

About 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020428) has the molecular formula C17H15F3N6O and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020428
Molecular FormulaC17H15F3N6O
Molecular Weight376.34 g/mol
Exact Mass376.13
IUPAC Name2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCC(CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1
InChIInChI=1S/C17H15F3N6O/c1-2-11(8-27)25-16-24-5-9(4-21)14(26-16)13-7-23-15-12(13)3-10(6-22-15)17(18,19)20/h3,5-7,11,27H,2,8H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyRIADONACVMCYPL-UHFFFAOYSA-N
XLogP3.09
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

PF-06447475
CID 72706840
1-methyl-4-(4-morpholin-4-yl-7H-pyrrolo(2,3-d)pyrimidin-5-yl)pyrrole-2-carbonitrile
CID 89915073
(2R)-1-((5,6-diphenyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)propan-2-ol
CID 4369434
2-amino-4-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 129320519
4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155926548
3-Amino-3-benzyl-(4.3.0)bicyclo-1,6-diazanonan-2-one
CID 4369433
1-(5,6-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-propan-2-ol
CID 11302358
2-methyl-2-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]propanenitrile
CID 11998038
4-(4-Fluoro-2-methyl-phenyl)-2-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 24875576
Benzeneacetonitrile, 3-[2-[[4-[4-(2-hydroxyethyl)-1-piperazinyl]phenyl]amino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-
CID 46870260
6-(benzylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonitrile
CID 66887486
6-[(4-hydroxycyclohexyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonitrile
CID 66888114

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020428) is 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CCC(CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.
What is the InChIKey of 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is RIADONACVMCYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O/c1-2-11(8-27)25-16-24-5-9(4-21)14(26-16)13-7-23-15-12(13)3-10(6-22-15)17(18,19)20/h3,5-7,11,27H,2,8H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 376.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).