(2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide

C17H18F3N7O2 — CID 162534932

IUPAC(2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide
SMILESNc1nc(OCc2ccc(CNC(=O)[C@@H](N)CC(F)(F)F)cc2)c2[nH]cnc2n1
InChIInChI=1S/C17H18F3N7O2/c18-17(19,20)5-11(21)14(28)23-6-9-1-3-10(4-2-9)7-29-15-12-13(25-8-24-12)26-16(22)27-15/h1-4,8,11H,5-7,21H2,(H,23,28)(H3,22,24,25,26,27)/t11-/m0/s1
InChIKeyDLIXOGHJOUMWKR-NSHDSACASA-N
MW409.37 g/mol
LogP1.41
Rot. Bonds7

About (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide

(2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide (PubChem CID 162534932) has the molecular formula C17H18F3N7O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide
PubChem CID162534932
Molecular FormulaC17H18F3N7O2
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC Name(2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide
SMILESNc1nc(OCc2ccc(CNC(=O)[C@@H](N)CC(F)(F)F)cc2)c2[nH]cnc2n1
InChIInChI=1S/C17H18F3N7O2/c18-17(19,20)5-11(21)14(28)23-6-9-1-3-10(4-2-9)7-29-15-12-13(25-8-24-12)26-16(22)27-15/h1-4,8,11H,5-7,21H2,(H,23,28)(H3,22,24,25,26,27)/t11-/m0/s1
InChIKeyDLIXOGHJOUMWKR-NSHDSACASA-N
XLogP1.41
TPSA144.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide?
The IUPAC name of (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide (CID 162534932) is (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide is Nc1nc(OCc2ccc(CNC(=O)[C@@H](N)CC(F)(F)F)cc2)c2[nH]cnc2n1.
What is the InChIKey of (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide?
The InChIKey is DLIXOGHJOUMWKR-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F3N7O2/c18-17(19,20)5-11(21)14(28)23-6-9-1-3-10(4-2-9)7-29-15-12-13(25-8-24-12)26-16(22)27-15/h1-4,8,11H,5-7,21H2,(H,23,28)(H3,22,24,25,26,27)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide?
(2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide has a molecular weight of 409.37 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 162534932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).