N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine

C20H20N4S — CID 166329599

IUPACN-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine
SMILESc1csc(-c2cc(Nc3ccc(N4CC5CCC4C5)cc3)ncn2)c1
InChIInChI=1S/C20H20N4S/c1-2-19(25-9-1)18-11-20(22-13-21-18)23-15-4-7-16(8-5-15)24-12-14-3-6-17(24)10-14/h1-2,4-5,7-9,11,13-14,17H,3,6,10,12H2,(H,21,22,23)
InChIKeyXVBZUMORCSLMKI-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.94
Rot. Bonds4

About N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine

N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine (PubChem CID 166329599) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine
PubChem CID166329599
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC NameN-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine
SMILESc1csc(-c2cc(Nc3ccc(N4CC5CCC4C5)cc3)ncn2)c1
InChIInChI=1S/C20H20N4S/c1-2-19(25-9-1)18-11-20(22-13-21-18)23-15-4-7-16(8-5-15)24-12-14-3-6-17(24)10-14/h1-2,4-5,7-9,11,13-14,17H,3,6,10,12H2,(H,21,22,23)
InChIKeyXVBZUMORCSLMKI-UHFFFAOYSA-N
XLogP4.94
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine with MolForge

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Related Compounds

Pyrrolidine-constrained phenethylamine 29b
CID 23647105
N~4~,N~4~-Bis[(Pyridin-2-Yl)methyl]-6-(Thiophen-3-Yl)pyrimidine-2,4-Diamine
CID 124220259
4-N,4-N-dimethyl-1-N-(4-thiophen-2-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 14347133
1-(6-Thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44440645
N2-(4-Aminocyclohexyl)-9-cyclopentyl-N6-((6-(thiophen-2-yl)pyridin-3-yl)methyl)-9H-purine-2,6-diamine
CID 71817796
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-(6-thiophen-3-yl-pyridin-3-ylmethyl)-9H-purine-2,6-diamine
CID 71817797
2-[4-(dimethylamino)phenyl]-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3233958
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-thiophen-2-ylpyrimidin-2-amine
CID 44325063
1-(6-Thiophen-3-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
CID 45263621
2-N-benzyl-4-N-(2-pyridin-4-ylethyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 49778125
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine
CID 155564722
4-N-(4-aminophenyl)-5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)pyrimidine-2,4-diamine
CID 168289983

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine?
The IUPAC name of N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine (CID 166329599) is N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine?
The canonical SMILES for N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine is c1csc(-c2cc(Nc3ccc(N4CC5CCC4C5)cc3)ncn2)c1.
What is the InChIKey of N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine?
The InChIKey is XVBZUMORCSLMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-2-19(25-9-1)18-11-20(22-13-21-18)23-15-4-7-16(8-5-15)24-12-14-3-6-17(24)10-14/h1-2,4-5,7-9,11,13-14,17H,3,6,10,12H2,(H,21,22,23).
What are the key properties of N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine?
N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine has a molecular weight of 348.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-6-thiophen-2-ylpyrimidin-4-amine is sourced from PubChem (CID 166329599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).