2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C40H48F6N14O2 — CID 158951929

IUPAC2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCN(CCC(F)(F)F)C1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1.CN(CCC(F)(F)F)C1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1
InChIInChI=1S/2C20H24F3N7O/c2*1-29(10-7-20(21,22)23)14-4-2-13(3-5-14)26-18(31)17-16-15(6-8-25-16)27-19(28-17)30-11-9-24-12-30/h2*6,8-9,11-14,25H,2-5,7,10H2,1H3,(H,26,31)
InChIKeyJLNPPQRREPPJAC-UHFFFAOYSA-N
MW870.91 g/mol
LogP6.14
Rot. Bonds12

About 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 158951929) has the molecular formula C40H48F6N14O2 and a molecular weight of 870.91 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID158951929
Molecular FormulaC40H48F6N14O2
Molecular Weight870.91 g/mol
Exact Mass870.40
IUPAC Name2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCN(CCC(F)(F)F)C1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1.CN(CCC(F)(F)F)C1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1
InChIInChI=1S/2C20H24F3N7O/c2*1-29(10-7-20(21,22)23)14-4-2-13(3-5-14)26-18(31)17-16-15(6-8-25-16)27-19(28-17)30-11-9-24-12-30/h2*6,8-9,11-14,25H,2-5,7,10H2,1H3,(H,26,31)
InChIKeyJLNPPQRREPPJAC-UHFFFAOYSA-N
XLogP6.14
TPSA183.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.91
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768631
US11535621, Example 123b
CID 155598596
US11535621, Example 110
CID 155598615
2-(1H-Imidazol-1-yl)-N-((1s,4s)-4-(trifluoromethyl)cyclohexyl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide and 2-(1H-imidazol-1-yl)-N-((1r,4r)-4-(trifluoromethyl)cyclohexyl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155598622
US11535621, Example 123a
CID 155598626
US11535621, Example 103
CID 155598653
US11535621, Example 235
CID 155598666
US11535621, Example 204
CID 155598669
US11535621, Example 157
CID 155598674
US11535621, Example 167
CID 155598687
US11535621, Example 273
CID 155598688
US11535621, Example 101
CID 155598689

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 158951929) is 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is CN(CCC(F)(F)F)C1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1.CN(CCC(F)(F)F)C1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1.
What is the InChIKey of 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is JLNPPQRREPPJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24F3N7O/c2*1-29(10-7-20(21,22)23)14-4-2-13(3-5-14)26-18(31)17-16-15(6-8-25-16)27-19(28-17)30-11-9-24-12-30/h2*6,8-9,11-14,25H,2-5,7,10H2,1H3,(H,26,31).
What are the key properties of 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 870.91 g/mol, XLogP of 6.14, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 158951929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).