4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide

C44H48F4N12O — CID 123921211

IUPAC4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide
SMILESCN(C)Cc1ccc(-c2cc3nccnc3c(NCC3CNCCC3(F)F)n2)cc1C1NCCC(F)(F)C1CNc1nc(-c2ccc(C(=O)N(C)C)cc2)cc2nccnc12
InChIInChI=1S/C44H48F4N12O/c1-59(2)25-29-10-9-28(34-21-36-38(53-17-16-51-36)40(58-34)55-23-30-22-49-13-11-43(30,45)46)19-31(29)37-32(44(47,48)12-14-52-37)24-56-41-39-35(50-15-18-54-39)20-33(57-41)26-5-7-27(8-6-26)42(61)60(3)4/h5-10,15-21,30,32,37,49,52H,11-14,22-25H2,1-4H3,(H,55,58)(H,56,57)
InChIKeyQBLWGWFZWXHQQP-UHFFFAOYSA-N
MW836.94 g/mol
LogP6.52
Rot. Bonds12

About 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide

4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide (PubChem CID 123921211) has the molecular formula C44H48F4N12O and a molecular weight of 836.94 g/mol. Its IUPAC name is 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide
PubChem CID123921211
Molecular FormulaC44H48F4N12O
Molecular Weight836.94 g/mol
Exact Mass836.40
IUPAC Name4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide
SMILESCN(C)Cc1ccc(-c2cc3nccnc3c(NCC3CNCCC3(F)F)n2)cc1C1NCCC(F)(F)C1CNc1nc(-c2ccc(C(=O)N(C)C)cc2)cc2nccnc12
InChIInChI=1S/C44H48F4N12O/c1-59(2)25-29-10-9-28(34-21-36-38(53-17-16-51-36)40(58-34)55-23-30-22-49-13-11-43(30,45)46)19-31(29)37-32(44(47,48)12-14-52-37)24-56-41-39-35(50-15-18-54-39)20-33(57-41)26-5-7-27(8-6-26)42(61)60(3)4/h5-10,15-21,30,32,37,49,52H,11-14,22-25H2,1-4H3,(H,55,58)(H,56,57)
InChIKeyQBLWGWFZWXHQQP-UHFFFAOYSA-N
XLogP6.52
TPSA149.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.94
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide (CID 123921211) is 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide is CN(C)Cc1ccc(-c2cc3nccnc3c(NCC3CNCCC3(F)F)n2)cc1C1NCCC(F)(F)C1CNc1nc(-c2ccc(C(=O)N(C)C)cc2)cc2nccnc12.
What is the InChIKey of 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
The InChIKey is QBLWGWFZWXHQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F4N12O/c1-59(2)25-29-10-9-28(34-21-36-38(53-17-16-51-36)40(58-34)55-23-30-22-49-13-11-43(30,45)46)19-31(29)37-32(44(47,48)12-14-52-37)24-56-41-39-35(50-15-18-54-39)20-33(57-41)26-5-7-27(8-6-26)42(61)60(3)4/h5-10,15-21,30,32,37,49,52H,11-14,22-25H2,1-4H3,(H,55,58)(H,56,57).
What are the key properties of 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide?
4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide has a molecular weight of 836.94 g/mol, XLogP of 6.52, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-[(dimethylamino)methyl]phenyl]-4,4-difluoropiperidin-3-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 123921211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).