5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C18H18F3N7 — CID 150367898

IUPAC5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCC(C3)N4)n2)cn1
InChIInChI=1S/C18H18F3N7/c19-18(20,21)15-9-24-17(27-13-4-3-12(7-22)23-8-13)28-16(15)26-14-5-10-1-2-11(6-14)25-10/h3-4,8-11,14,25H,1-2,5-6H2,(H2,24,26,27,28)
InChIKeyGXCJOUUUJPDSNB-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.20
Rot. Bonds4

About 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 150367898) has the molecular formula C18H18F3N7 and a molecular weight of 389.39 g/mol. Its IUPAC name is 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID150367898
Molecular FormulaC18H18F3N7
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCC(C3)N4)n2)cn1
InChIInChI=1S/C18H18F3N7/c19-18(20,21)15-9-24-17(27-13-4-3-12(7-22)23-8-13)28-16(15)26-14-5-10-1-2-11(6-14)25-10/h3-4,8-11,14,25H,1-2,5-6H2,(H2,24,26,27,28)
InChIKeyGXCJOUUUJPDSNB-UHFFFAOYSA-N
XLogP3.20
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687
5-[[4-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 151835597
5-[[4-(3-aminopropoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150384872
4-N-cyclopropyl-2-N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831501
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79875711
4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080503
5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride
CID 62707276
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
1-[2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphorylindole-6-carbonitrile
CID 175710538
5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150547999
4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141336716
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 150367898) is 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC4CCC(C3)N4)n2)cn1.
What is the InChIKey of 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is GXCJOUUUJPDSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7/c19-18(20,21)15-9-24-17(27-13-4-3-12(7-22)23-8-13)28-16(15)26-14-5-10-1-2-11(6-14)25-10/h3-4,8-11,14,25H,1-2,5-6H2,(H2,24,26,27,28).
What are the key properties of 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 389.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 150367898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).