2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine

C18H11F6N7 — CID 87629219

IUPAC2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine
SMILESNc1nc(-c2ccc(C(F)(F)F)cc2)nc2nc(Nc3ncccc3C(F)(F)F)[nH]c12
InChIInChI=1S/C18H11F6N7/c19-17(20,21)9-5-3-8(4-6-9)13-28-12(25)11-15(29-13)31-16(27-11)30-14-10(18(22,23)24)2-1-7-26-14/h1-7H,(H4,25,26,27,28,29,30,31)
InChIKeyPNBQSAXNJQNAJX-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.78
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine

2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine (PubChem CID 87629219) has the molecular formula C18H11F6N7 and a molecular weight of 439.32 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine
PubChem CID87629219
Molecular FormulaC18H11F6N7
Molecular Weight439.32 g/mol
Exact Mass439.10
IUPAC Name2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine
SMILESNc1nc(-c2ccc(C(F)(F)F)cc2)nc2nc(Nc3ncccc3C(F)(F)F)[nH]c12
InChIInChI=1S/C18H11F6N7/c19-17(20,21)9-5-3-8(4-6-9)13-28-12(25)11-15(29-13)31-16(27-11)30-14-10(18(22,23)24)2-1-7-26-14/h1-7H,(H4,25,26,27,28,29,30,31)
InChIKeyPNBQSAXNJQNAJX-UHFFFAOYSA-N
XLogP4.78
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

8-N-[2-(trifluoromethyl)phenyl]-6-N-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-diamine
CID 42642441
2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 15486309
2-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030297
2-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine;hydrochloride
CID 121300182
N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 23293787
O-[3-(trifluoromethyl)-2-pyridinyl]hydroxylamine
CID 75176185
8-propyl-2-pyridin-4-yl-7H-purin-6-amine
CID 15131042
8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608201
N-ethyl-3-(trifluoromethyl)pyridin-2-amine
CID 23541253
6-[4-(trifluoromethyl)phenyl]pyrido[2,3-c][1,8]naphthyridine
CID 162534915
N-[4-(chloromethyl)phenyl]-3-(trifluoromethyl)pyridin-2-amine
CID 65029057
N-benzhydryl-3-(trifluoromethyl)pyridin-2-amine
CID 71528051

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine (CID 87629219) is 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine is Nc1nc(-c2ccc(C(F)(F)F)cc2)nc2nc(Nc3ncccc3C(F)(F)F)[nH]c12.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine?
The InChIKey is PNBQSAXNJQNAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N7/c19-17(20,21)9-5-3-8(4-6-9)13-28-12(25)11-15(29-13)31-16(27-11)30-14-10(18(22,23)24)2-1-7-26-14/h1-7H,(H4,25,26,27,28,29,30,31).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine?
2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine has a molecular weight of 439.32 g/mol, XLogP of 4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-8-N-[3-(trifluoromethyl)-2-pyridinyl]-7H-purine-6,8-diamine is sourced from PubChem (CID 87629219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).