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

C18H20F3N7O — CID 155598689

IUPAC2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(NCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C18H20F3N7O/c19-18(20,21)9-24-11-1-3-12(4-2-11)25-16(29)15-14-13(5-6-23-14)26-17(27-15)28-8-7-22-10-28/h5-8,10-12,23-24H,1-4,9H2,(H,25,29)
InChIKeyNBEUJOKNJRQZFZ-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.34
Rot. Bonds5

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

2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 155598689) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID155598689
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(NCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C18H20F3N7O/c19-18(20,21)9-24-11-1-3-12(4-2-11)25-16(29)15-14-13(5-6-23-14)26-17(27-15)28-8-7-22-10-28/h5-8,10-12,23-24H,1-4,9H2,(H,25,29)
InChIKeyNBEUJOKNJRQZFZ-UHFFFAOYSA-N
XLogP2.34
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 155598689) is 2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C(NC1CCC(NCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.
What is the InChIKey of 2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is NBEUJOKNJRQZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c19-18(20,21)9-24-11-1-3-12(4-2-11)25-16(29)15-14-13(5-6-23-14)26-17(27-15)28-8-7-22-10-28/h5-8,10-12,23-24H,1-4,9H2,(H,25,29).
What are the key properties of 2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155598689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).