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

C20H25F2N7O — CID 155598688

IUPACN-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(C)(NC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1)C(F)F
InChIInChI=1S/C20H25F2N7O/c1-20(2,18(21)22)28-13-5-3-12(4-6-13)25-17(30)16-15-14(7-8-24-15)26-19(27-16)29-10-9-23-11-29/h7-13,18,24,28H,3-6H2,1-2H3,(H,25,30)
InChIKeyJZEWSTXWHNCAMO-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.82
Rot. Bonds6

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

N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 155598688) has the molecular formula C20H25F2N7O and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID155598688
Molecular FormulaC20H25F2N7O
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC NameN-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(C)(NC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1)C(F)F
InChIInChI=1S/C20H25F2N7O/c1-20(2,18(21)22)28-13-5-3-12(4-6-13)25-17(30)16-15-14(7-8-24-15)26-19(27-16)29-10-9-23-11-29/h7-13,18,24,28H,3-6H2,1-2H3,(H,25,30)
InChIKeyJZEWSTXWHNCAMO-UHFFFAOYSA-N
XLogP2.82
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 155598688) is N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is CC(C)(NC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1)C(F)F.
What is the InChIKey of N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is JZEWSTXWHNCAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O/c1-20(2,18(21)22)28-13-5-3-12(4-6-13)25-17(30)16-15-14(7-8-24-15)26-19(27-16)29-10-9-23-11-29/h7-13,18,24,28H,3-6H2,1-2H3,(H,25,30).
What are the key properties of N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-difluoro-2-methylpropan-2-yl)amino]cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155598688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).