1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one

C27H34F2N6O3 — CID 148958877

IUPAC1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one
SMILESCN(C)CC(=O)CC1CCC(Oc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C27H34F2N6O3/c1-33(2)17-19(36)15-18-7-9-20(10-8-18)38-27-31-23(34-11-13-37-14-12-34)16-24(32-27)35-22-6-4-3-5-21(22)30-26(35)25(28)29/h3-6,16,18,20,25H,7-15,17H2,1-2H3
InChIKeyPRKIZSHAWFTALJ-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.05
Rot. Bonds9

About 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one

1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one (PubChem CID 148958877) has the molecular formula C27H34F2N6O3 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one.

Molecular Properties

Compound Name1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one
PubChem CID148958877
Molecular FormulaC27H34F2N6O3
Molecular Weight528.60 g/mol
Exact Mass528.27
IUPAC Name1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one
SMILESCN(C)CC(=O)CC1CCC(Oc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C27H34F2N6O3/c1-33(2)17-19(36)15-18-7-9-20(10-8-18)38-27-31-23(34-11-13-37-14-12-34)16-24(32-27)35-22-6-4-3-5-21(22)30-26(35)25(28)29/h3-6,16,18,20,25H,7-15,17H2,1-2H3
InChIKeyPRKIZSHAWFTALJ-UHFFFAOYSA-N
XLogP4.05
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-(2-methylpropyl)amino]cyclohexyl]-3-(dimethylamino)propan-2-one
CID 162041534
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
2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide
CID 70863732
1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one
CID 147164090
1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one
CID 159700704
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 71527009
4-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-4-N-ethylcyclohexane-1,4-diamine
CID 67980554
methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate
CID 159095406
3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal
CID 153225514
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
2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]ethanamine
CID 24766041
N-[[4-[bis(prop-2-ynyl)amino]cyclohexyl]methyl]-4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-amine
CID 88569366

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one?
The IUPAC name of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one (CID 148958877) is 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one.
What is the SMILES notation for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one?
The canonical SMILES for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one is CN(C)CC(=O)CC1CCC(Oc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one?
The InChIKey is PRKIZSHAWFTALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O3/c1-33(2)17-19(36)15-18-7-9-20(10-8-18)38-27-31-23(34-11-13-37-14-12-34)16-24(32-27)35-22-6-4-3-5-21(22)30-26(35)25(28)29/h3-6,16,18,20,25H,7-15,17H2,1-2H3.
What are the key properties of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one?
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one has a molecular weight of 528.60 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one is sourced from PubChem (CID 148958877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).