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

C20H24F3N7O — CID 155598615

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
InChIInChI=1S/C20H24F3N7O/c1-29(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/h6,8-9,11-14,25H,2-5,7,10H2,1H3,(H,26,31)
InChIKeyBYYDJTXWZXRQKK-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.07
Rot. Bonds6

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 155598615) has the molecular formula C20H24F3N7O and a molecular weight of 435.45 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 CID155598615
Molecular FormulaC20H24F3N7O
Molecular Weight435.45 g/mol
Exact Mass435.20
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
InChIInChI=1S/C20H24F3N7O/c1-29(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/h6,8-9,11-14,25H,2-5,7,10H2,1H3,(H,26,31)
InChIKeyBYYDJTXWZXRQKK-UHFFFAOYSA-N
XLogP3.07
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.07
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-[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 155598615) 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.
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 BYYDJTXWZXRQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O/c1-29(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/h6,8-9,11-14,25H,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 435.45 g/mol, XLogP of 3.07, 6 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-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155598615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).