N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide

C23H26F3N7O2 — CID 57392739

IUPACN-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIInChI=1S/C23H26F3N7O2/c1-27-21(34)12-2-4-14(5-3-12)29-22-28-10-18-20(32-22)33(15-6-7-35-11-15)23(30-18)31-19-16(25)8-13(24)9-17(19)26/h8-10,12,14-15H,2-7,11H2,1H3,(H,27,34)(H,30,31)(H,28,29,32)/t12?,14?,15-/m0/s1
InChIKeyYEBFCGFMUQJOCV-ZALBZXLWSA-N
MW489.50 g/mol
LogP3.67
Rot. Bonds6

About N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide

N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 57392739) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID57392739
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC NameN-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIInChI=1S/C23H26F3N7O2/c1-27-21(34)12-2-4-14(5-3-12)29-22-28-10-18-20(32-22)33(15-6-7-35-11-15)23(30-18)31-19-16(25)8-13(24)9-17(19)26/h8-10,12,14-15H,2-7,11H2,1H3,(H,27,34)(H,30,31)(H,28,29,32)/t12?,14?,15-/m0/s1
InChIKeyYEBFCGFMUQJOCV-ZALBZXLWSA-N
XLogP3.67
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide (CID 57392739) is N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide is CNC(=O)C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1.
What is the InChIKey of N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is YEBFCGFMUQJOCV-ZALBZXLWSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-27-21(34)12-2-4-14(5-3-12)29-22-28-10-18-20(32-22)33(15-6-7-35-11-15)23(30-18)31-19-16(25)8-13(24)9-17(19)26/h8-10,12,14-15H,2-7,11H2,1H3,(H,27,34)(H,30,31)(H,28,29,32)/t12?,14?,15-/m0/s1.
What are the key properties of N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide?
N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 57392739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).