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

C19H21F2N7O — CID 155598669

IUPACN-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(N2CC(F)(F)C2)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C19H21F2N7O/c20-19(21)9-28(10-19)13-3-1-12(2-4-13)24-17(29)16-15-14(5-6-23-15)25-18(26-16)27-8-7-22-11-27/h5-8,11-13,23H,1-4,9-10H2,(H,24,29)
InChIKeyARBVGMFSUCJJJM-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.14
Rot. Bonds4

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

N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 155598669) has the molecular formula C19H21F2N7O and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID155598669
Molecular FormulaC19H21F2N7O
Molecular Weight401.42 g/mol
Exact Mass401.18
IUPAC NameN-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(N2CC(F)(F)C2)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C19H21F2N7O/c20-19(21)9-28(10-19)13-3-1-12(2-4-13)24-17(29)16-15-14(5-6-23-15)25-18(26-16)27-8-7-22-11-27/h5-8,11-13,23H,1-4,9-10H2,(H,24,29)
InChIKeyARBVGMFSUCJJJM-UHFFFAOYSA-N
XLogP2.14
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 155598669) is N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C(NC1CCC(N2CC(F)(F)C2)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.
What is the InChIKey of N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is ARBVGMFSUCJJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O/c20-19(21)9-28(10-19)13-3-1-12(2-4-13)24-17(29)16-15-14(5-6-23-15)25-18(26-16)27-8-7-22-11-27/h5-8,11-13,23H,1-4,9-10H2,(H,24,29).
What are the key properties of N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155598669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).