2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide

C9H4F6N6O2 — CID 170061846

IUPAC2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide
SMILESO=C(Nc1nc(NC(=O)C(F)(F)F)c2[nH]cnc2n1)C(F)(F)F
InChIInChI=1S/C9H4F6N6O2/c10-8(11,12)5(22)18-4-2-3(17-1-16-2)19-7(20-4)21-6(23)9(13,14)15/h1H,(H3,16,17,18,19,20,21,22,23)
InChIKeySTSXDCZWFCCMGQ-UHFFFAOYSA-N
MW342.16 g/mol
LogP1.35
Rot. Bonds2

About 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide

2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide (PubChem CID 170061846) has the molecular formula C9H4F6N6O2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide
PubChem CID170061846
Molecular FormulaC9H4F6N6O2
Molecular Weight342.16 g/mol
Exact Mass342.03
IUPAC Name2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide
SMILESO=C(Nc1nc(NC(=O)C(F)(F)F)c2[nH]cnc2n1)C(F)(F)F
InChIInChI=1S/C9H4F6N6O2/c10-8(11,12)5(22)18-4-2-3(17-1-16-2)19-7(20-4)21-6(23)9(13,14)15/h1H,(H3,16,17,18,19,20,21,22,23)
InChIKeySTSXDCZWFCCMGQ-UHFFFAOYSA-N
XLogP1.35
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N,2,2-trimethyl-3-[[2-(methylamino)-7H-purin-6-yl]amino]propanamide
CID 106280666
2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid
CID 166106695
N-methyl-2-[[2-(methylamino)-7H-purin-6-yl]amino]ethanesulfonamide
CID 106343102
2-N-ethyl-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 114783696
N-[6-(benzylamino)-7H-purin-2-yl]benzamide
CID 155563377
3-methyl-2-[[2-(methylamino)-7H-purin-6-yl]amino]butanamide
CID 106347511
N-[4-[[2-(pyridin-4-ylamino)-7H-purin-6-yl]amino]phenyl]acetamide
CID 117091693
N-[6-(furan-2-ylmethylamino)-7H-purin-2-yl]acetamide
CID 118310080
2-ethyl-2-[[2-(methylamino)-7H-purin-6-yl]amino]butan-1-ol
CID 114785002
3-amino-N-(6-amino-7H-purin-2-yl)propanamide
CID 140616343
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
2-amino-N-(6-chloro-7H-purin-2-yl)butanamide
CID 114052303

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide (CID 170061846) is 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide is O=C(Nc1nc(NC(=O)C(F)(F)F)c2[nH]cnc2n1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide?
The InChIKey is STSXDCZWFCCMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N6O2/c10-8(11,12)5(22)18-4-2-3(17-1-16-2)19-7(20-4)21-6(23)9(13,14)15/h1H,(H3,16,17,18,19,20,21,22,23).
What are the key properties of 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide?
2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide has a molecular weight of 342.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide is sourced from PubChem (CID 170061846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).