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

C17H17F3N6O2 — CID 155598687

IUPAC2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(OC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C17H17F3N6O2/c18-17(19,20)28-11-3-1-10(2-4-11)23-15(27)14-13-12(5-6-22-13)24-16(25-14)26-8-7-21-9-26/h5-11,22H,1-4H2,(H,23,27)
InChIKeyTYMCJRNXOSZKBX-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.72
Rot. Bonds4

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

2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 155598687) has the molecular formula C17H17F3N6O2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID155598687
Molecular FormulaC17H17F3N6O2
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Name2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(OC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C17H17F3N6O2/c18-17(19,20)28-11-3-1-10(2-4-11)23-15(27)14-13-12(5-6-22-13)24-16(25-14)26-8-7-21-9-26/h5-11,22H,1-4H2,(H,23,27)
InChIKeyTYMCJRNXOSZKBX-UHFFFAOYSA-N
XLogP2.72
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 155598687) is 2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C(NC1CCC(OC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.
What is the InChIKey of 2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is TYMCJRNXOSZKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2/c18-17(19,20)28-11-3-1-10(2-4-11)23-15(27)14-13-12(5-6-22-13)24-16(25-14)26-8-7-21-9-26/h5-11,22H,1-4H2,(H,23,27).
What are the key properties of 2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 394.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[4-(trifluoromethoxy)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155598687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).