N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C27H31F3N6 — CID 117080140

IUPACN-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(-c2ccccc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C27H31F3N6/c1-18(2)36(19(3)4)15-14-31-25-23-26(34-24(33-25)21-8-6-5-7-9-21)35(17-32-23)16-20-10-12-22(13-11-20)27(28,29)30/h5-13,17-19H,14-16H2,1-4H3,(H,31,33,34)
InChIKeyBYRZEZLFVYNEFR-UHFFFAOYSA-N
MW496.58 g/mol
LogP6.09
Rot. Bonds9

About N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117080140) has the molecular formula C27H31F3N6 and a molecular weight of 496.58 g/mol. Its IUPAC name is N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID117080140
Molecular FormulaC27H31F3N6
Molecular Weight496.58 g/mol
Exact Mass496.26
IUPAC NameN-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(-c2ccccc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C27H31F3N6/c1-18(2)36(19(3)4)15-14-31-25-23-26(34-24(33-25)21-8-6-5-7-9-21)35(17-32-23)16-20-10-12-22(13-11-20)27(28,29)30/h5-13,17-19H,14-16H2,1-4H3,(H,31,33,34)
InChIKeyBYRZEZLFVYNEFR-UHFFFAOYSA-N
XLogP6.09
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzylaminopurine
CID 62389
Roscovitine
CID 160355
Olomoucine
CID 4592
Tecastemizole
CID 123618
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
PF-4708671
CID 51371303
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
N-(2-phenylethyl)-9H-purin-6-amine
CID 756669
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248

Frequently Asked Questions

What is the IUPAC name of N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117080140) is N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc(-c2ccccc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is BYRZEZLFVYNEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6/c1-18(2)36(19(3)4)15-14-31-25-23-26(34-24(33-25)21-8-6-5-7-9-21)35(17-32-23)16-20-10-12-22(13-11-20)27(28,29)30/h5-13,17-19H,14-16H2,1-4H3,(H,31,33,34).
What are the key properties of N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 496.58 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117080140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).