5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide

C28H36F2N10O2 — CID 146468294

IUPAC5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1cc(N2CCN(CCN(C)c3nc(N)n4nc(-c5ccco5)cc4n3)CC2)c(F)cc1F
InChIInChI=1S/C28H36F2N10O2/c1-35(2)7-8-36(3)26(41)19-16-23(21(30)17-20(19)29)39-13-11-38(12-14-39)10-9-37(4)28-32-25-18-22(24-6-5-15-42-24)34-40(25)27(31)33-28/h5-6,15-18H,7-14H2,1-4H3,(H2,31,32,33)
InChIKeyUFMAUWKGXDQMFL-UHFFFAOYSA-N
MW582.66 g/mol
LogP2.14
Rot. Bonds10

About 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide

5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide (PubChem CID 146468294) has the molecular formula C28H36F2N10O2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide
PubChem CID146468294
Molecular FormulaC28H36F2N10O2
Molecular Weight582.66 g/mol
Exact Mass582.30
IUPAC Name5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1cc(N2CCN(CCN(C)c3nc(N)n4nc(-c5ccco5)cc4n3)CC2)c(F)cc1F
InChIInChI=1S/C28H36F2N10O2/c1-35(2)7-8-36(3)26(41)19-16-23(21(30)17-20(19)29)39-13-11-38(12-14-39)10-9-37(4)28-32-25-18-22(24-6-5-15-42-24)34-40(25)27(31)33-28/h5-6,15-18H,7-14H2,1-4H3,(H2,31,32,33)
InChIKeyUFMAUWKGXDQMFL-UHFFFAOYSA-N
XLogP2.14
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide with MolForge

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Related Compounds

4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
CID 146467968
2-N-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 146468012
2-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 146467987
5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-methyl-N-[2-[(S)-methylsulfinyl]ethyl]benzamide
CID 146468533
5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-methyl-N-[2-[(R)-methylsulfinyl]ethyl]benzamide
CID 146468712
2-N-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)-2-N-methylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 146468645
(3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol
CID 146467525
4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]benzenesulfonamide
CID 146467425
5-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide
CID 146468582
4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
CID 146467572
4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 146467579
4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 146467342

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide?
The IUPAC name of 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide (CID 146468294) is 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide.
What is the SMILES notation for 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide?
The canonical SMILES for 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide is CN(C)CCN(C)C(=O)c1cc(N2CCN(CCN(C)c3nc(N)n4nc(-c5ccco5)cc4n3)CC2)c(F)cc1F.
What is the InChIKey of 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide?
The InChIKey is UFMAUWKGXDQMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N10O2/c1-35(2)7-8-36(3)26(41)19-16-23(21(30)17-20(19)29)39-13-11-38(12-14-39)10-9-37(4)28-32-25-18-22(24-6-5-15-42-24)34-40(25)27(31)33-28/h5-6,15-18H,7-14H2,1-4H3,(H2,31,32,33).
What are the key properties of 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide?
5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide has a molecular weight of 582.66 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzamide is sourced from PubChem (CID 146468294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).