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

C19H23F2N7O — CID 155598666

IUPACN-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(F)(F)CNC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1
InChIInChI=1S/C19H23F2N7O/c1-19(20,21)10-24-12-2-4-13(5-3-12)25-17(29)16-15-14(6-7-23-15)26-18(27-16)28-9-8-22-11-28/h6-9,11-13,23-24H,2-5,10H2,1H3,(H,25,29)
InChIKeyYQISQMXITXTBNE-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.43
Rot. Bonds6

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

N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 155598666) has the molecular formula C19H23F2N7O and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID155598666
Molecular FormulaC19H23F2N7O
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC NameN-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(F)(F)CNC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1
InChIInChI=1S/C19H23F2N7O/c1-19(20,21)10-24-12-2-4-13(5-3-12)25-17(29)16-15-14(6-7-23-15)26-18(27-16)28-9-8-22-11-28/h6-9,11-13,23-24H,2-5,10H2,1H3,(H,25,29)
InChIKeyYQISQMXITXTBNE-UHFFFAOYSA-N
XLogP2.43
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 155598666) is N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is CC(F)(F)CNC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1.
What is the InChIKey of N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is YQISQMXITXTBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N7O/c1-19(20,21)10-24-12-2-4-13(5-3-12)25-17(29)16-15-14(6-7-23-15)26-18(27-16)28-9-8-22-11-28/h6-9,11-13,23-24H,2-5,10H2,1H3,(H,25,29).
What are the key properties of N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoropropylamino)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155598666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).