2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

C24H28F2N8O2 — CID 25057978

IUPAC2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESNCC(=O)N1C2CCC1CN(c1cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n1)C2
InChIInChI=1S/C24H28F2N8O2/c25-22(26)23-28-17-3-1-2-4-18(17)34(23)20-11-19(29-24(30-20)31-7-9-36-10-8-31)32-13-15-5-6-16(14-32)33(15)21(35)12-27/h1-4,11,15-16,22H,5-10,12-14,27H2
InChIKeyQZMNTSGUVJOWNO-UHFFFAOYSA-N
MW498.54 g/mol
LogP1.73
Rot. Bonds5

About 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 25057978) has the molecular formula C24H28F2N8O2 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID25057978
Molecular FormulaC24H28F2N8O2
Molecular Weight498.54 g/mol
Exact Mass498.23
IUPAC Name2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESNCC(=O)N1C2CCC1CN(c1cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n1)C2
InChIInChI=1S/C24H28F2N8O2/c25-22(26)23-28-17-3-1-2-4-18(17)34(23)20-11-19(29-24(30-20)31-7-9-36-10-8-31)32-13-15-5-6-16(14-32)33(15)21(35)12-27/h1-4,11,15-16,22H,5-10,12-14,27H2
InChIKeyQZMNTSGUVJOWNO-UHFFFAOYSA-N
XLogP1.73
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-1-yl]ethanone
CID 134138249
2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]ethanamine
CID 24766041
4-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexane-1-carboxamide
CID 118892198
(2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide
CID 24849722
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine
CID 46871000
(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine
CID 90226403
(1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 24849723
1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone
CID 162544074
2-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 162544123
1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone
CID 118892244
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-amine
CID 134147858
6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 75238511

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (CID 25057978) is 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is NCC(=O)N1C2CCC1CN(c1cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n1)C2.
What is the InChIKey of 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is QZMNTSGUVJOWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O2/c25-22(26)23-28-17-3-1-2-4-18(17)34(23)20-11-19(29-24(30-20)31-7-9-36-10-8-31)32-13-15-5-6-16(14-32)33(15)21(35)12-27/h1-4,11,15-16,22H,5-10,12-14,27H2.
What are the key properties of 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 498.54 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 25057978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).