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

C38H42F6N12O2 — CID 158260547

IUPAC2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(CCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.O=C(NC1CCC(CCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/2C19H21F3N6O/c2*20-19(21,22)7-5-12-1-3-13(4-2-12)25-17(29)16-15-14(6-8-24-15)26-18(27-16)28-10-9-23-11-28/h2*6,8-13,24H,1-5,7H2,(H,25,29)
InChIKeyGHUYISLWSYTVFC-UHFFFAOYSA-N
MW812.82 g/mol
LogP7.55
Rot. Bonds10

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

2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 158260547) has the molecular formula C38H42F6N12O2 and a molecular weight of 812.82 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID158260547
Molecular FormulaC38H42F6N12O2
Molecular Weight812.82 g/mol
Exact Mass812.35
IUPAC Name2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(CCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.O=C(NC1CCC(CCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/2C19H21F3N6O/c2*20-19(21,22)7-5-12-1-3-13(4-2-12)25-17(29)16-15-14(6-8-24-15)26-18(27-16)28-10-9-23-11-28/h2*6,8-13,24H,1-5,7H2,(H,25,29)
InChIKeyGHUYISLWSYTVFC-UHFFFAOYSA-N
XLogP7.55
TPSA176.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.82
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 158490945
2-imidazol-1-yl-N-[4-(2-methoxypropan-2-yl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155786376
2-imidazol-1-yl-N-[4-(methylcarbamoyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155598623
2-imidazol-1-yl-N-[4-[2-(methylamino)ethoxy]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155786397
N-[4-[(2S)-2-hydroxy-2,3-dimethylbutoxy]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[4-[(2R)-2-hydroxy-2,3-dimethylbutoxy]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 162221230
N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155598626
N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 175222064
N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155786395
2-imidazol-1-yl-N-(1-methylimidazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155786359
N-(6-bromo-3-pyridinyl)-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155786221
5-imidazol-1-yl-N-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-1H-pyrazolo[3,4-c]pyridine-7-carboxamide
CID 155786248
2-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexyl]-7-methyl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155598624

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 158260547) is 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C(NC1CCC(CCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.O=C(NC1CCC(CCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.
What is the InChIKey of 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is GHUYISLWSYTVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21F3N6O/c2*20-19(21,22)7-5-12-1-3-13(4-2-12)25-17(29)16-15-14(6-8-24-15)26-18(27-16)28-10-9-23-11-28/h2*6,8-13,24H,1-5,7H2,(H,25,29).
What are the key properties of 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 812.82 g/mol, XLogP of 7.55, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropyl)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 158260547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).