4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine

C41H47ClF4N12O2 — CID 157482726

IUPAC4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCC1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.FC(F)c1nc2ccccc2n1-c1nc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C25H33F2N7O.C16H14ClF2N5O/c1-31(2)10-7-18-8-11-32(12-9-18)21-17-22(33-13-15-35-16-14-33)30-25(29-21)34-20-6-4-3-5-19(20)28-24(34)23(26)27;17-12-9-13(23-5-7-25-8-6-23)22-16(21-12)24-11-4-2-1-3-10(11)20-15(24)14(18)19/h3-6,17-18,23H,7-16H2,1-2H3;1-4,9,14H,5-8H2
InChIKeyBWIPGIIXSSVHBH-UHFFFAOYSA-N
MW851.35 g/mol
LogP7.00
Rot. Bonds10

About 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine

4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine (PubChem CID 157482726) has the molecular formula C41H47ClF4N12O2 and a molecular weight of 851.35 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine
PubChem CID157482726
Molecular FormulaC41H47ClF4N12O2
Molecular Weight851.35 g/mol
Exact Mass850.36
IUPAC Name4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCC1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.FC(F)c1nc2ccccc2n1-c1nc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/C25H33F2N7O.C16H14ClF2N5O/c1-31(2)10-7-18-8-11-32(12-9-18)21-17-22(33-13-15-35-16-14-33)30-25(29-21)34-20-6-4-3-5-19(20)28-24(34)23(26)27;17-12-9-13(23-5-7-25-8-6-23)22-16(21-12)24-11-4-2-1-3-10(11)20-15(24)14(18)19/h3-6,17-18,23H,7-16H2,1-2H3;1-4,9,14H,5-8H2
InChIKeyBWIPGIIXSSVHBH-UHFFFAOYSA-N
XLogP7.00
TPSA118.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.35
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

4-(8-((4-tert-butylpiperazin-1-yl)methyl)-2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-9H-purin-6-yl)morpholine
CID 59605803
4-[2-[2-(Difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]morpholine
CID 22036876
2-(1-((9-methyl-6-morpholino-2-(2-morpholino-1H-benzo[d]imidazol-1-yl)-9H-purin-8-yl)methyl)piperidin-4-yl)propan-2-ol
CID 59605669
4-[4-[2-(Difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]morpholine
CID 56593830
2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N,N-dimethylbenzimidazol-4-amine
CID 56595547
(2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine
CID 10160702
4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955488
4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955491
(5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine
CID 21036610
(5S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine
CID 21036611
4-[2-[2-(Difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine
CID 22036843
4-[2-[2-(Difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine
CID 22036844

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine (CID 157482726) is 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine is CN(C)CCC1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.FC(F)c1nc2ccccc2n1-c1nc(Cl)cc(N2CCOCC2)n1.
What is the InChIKey of 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine?
The InChIKey is BWIPGIIXSSVHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N7O.C16H14ClF2N5O/c1-31(2)10-7-18-8-11-32(12-9-18)21-17-22(33-13-15-35-16-14-33)30-25(29-21)34-20-6-4-3-5-19(20)28-24(34)23(26)27;17-12-9-13(23-5-7-25-8-6-23)22-16(21-12)24-11-4-2-1-3-10(11)20-15(24)14(18)19/h3-6,17-18,23H,7-16H2,1-2H3;1-4,9,14H,5-8H2.
What are the key properties of 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine?
4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine has a molecular weight of 851.35 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-(difluoromethyl)benzimidazol-1-yl]pyrimidin-4-yl]morpholine;2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 157482726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).