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

C18H20F2N6O — CID 155598674

IUPACN-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NCCC1CCC(F)(F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C18H20F2N6O/c19-18(20)5-1-12(2-6-18)3-7-23-16(27)15-14-13(4-8-22-14)24-17(25-15)26-10-9-21-11-26/h4,8-12,22H,1-3,5-7H2,(H,23,27)
InChIKeyZUAUVHSLSBEWBJ-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.09
Rot. Bonds5

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

N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 155598674) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID155598674
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC NameN-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NCCC1CCC(F)(F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C18H20F2N6O/c19-18(20)5-1-12(2-6-18)3-7-23-16(27)15-14-13(4-8-22-14)24-17(25-15)26-10-9-21-11-26/h4,8-12,22H,1-3,5-7H2,(H,23,27)
InChIKeyZUAUVHSLSBEWBJ-UHFFFAOYSA-N
XLogP3.09
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 155598674) is N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C(NCCC1CCC(F)(F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.
What is the InChIKey of N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is ZUAUVHSLSBEWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O/c19-18(20)5-1-12(2-6-18)3-7-23-16(27)15-14-13(4-8-22-14)24-17(25-15)26-10-9-21-11-26/h4,8-12,22H,1-3,5-7H2,(H,23,27).
What are the key properties of N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluorocyclohexyl)ethyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155598674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).