2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

C23H17F3N6OS — CID 117086240

IUPAC2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccsc4)c3n2)cn1
InChIInChI=1S/C23H17F3N6OS/c1-33-18-6-5-15(11-27-18)20-30-21(28-10-14-3-2-4-16(9-14)23(24,25)26)19-22(31-20)32(13-29-19)17-7-8-34-12-17/h2-9,11-13H,10H2,1H3,(H,28,30,31)
InChIKeyQRYUXACIVCIIOY-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.58
Rot. Bonds6

About 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117086240) has the molecular formula C23H17F3N6OS and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117086240
Molecular FormulaC23H17F3N6OS
Molecular Weight482.49 g/mol
Exact Mass482.11
IUPAC Name2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccsc4)c3n2)cn1
InChIInChI=1S/C23H17F3N6OS/c1-33-18-6-5-15(11-27-18)20-30-21(28-10-14-3-2-4-16(9-14)23(24,25)26)19-22(31-20)32(13-29-19)17-7-8-34-12-17/h2-9,11-13H,10H2,1H3,(H,28,30,31)
InChIKeyQRYUXACIVCIIOY-UHFFFAOYSA-N
XLogP5.58
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-aminoethyl)-4-(2-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093435
N-(2-aminoethyl)-4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093436
N-(2-aminoethyl)-4-(4-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093437
N4-[3-(dimethylamino)propyl]-6-(6-methoxy-3-pyridyl)-N2-methyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76325260
2-Methoxy-6,7-dimethyl-9-(3-methyl-2-thienyl)imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42630180
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(thiophen-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 44157013
2-(4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,6-dimethylimidazo[4,5-c]pyridin-4-amine
CID 66678794
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine
CID 146197468
2,4-difluoro-N-[2-methoxy-5-(7-pyrrolidin-1-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide
CID 162371662
N-[(4-methoxyphenyl)methyl]-6-methyl-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
CID 858049
6-(4-Methoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 16385551
7-[(4-Methoxyphenyl)methyl]-4-(2-thienyl)pyrrolo[2,3-d]pyrimidine
CID 52941455

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117086240) is 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is COc1ccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccsc4)c3n2)cn1.
What is the InChIKey of 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is QRYUXACIVCIIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6OS/c1-33-18-6-5-15(11-27-18)20-30-21(28-10-14-3-2-4-16(9-14)23(24,25)26)19-22(31-20)32(13-29-19)17-7-8-34-12-17/h2-9,11-13H,10H2,1H3,(H,28,30,31).
What are the key properties of 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 482.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-pyridinyl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117086240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).