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

C26H31F2N9O3S — CID 146468712

IUPAC5-[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
SMILESCN(CC[S@@](C)=O)C(=O)c1cc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)cc4n3)CC2)c(F)cc1F
InChIInChI=1S/C26H31F2N9O3S/c1-34(11-13-41(2)39)24(38)17-14-21(19(28)15-18(17)27)36-9-7-35(8-10-36)6-5-30-26-31-23-16-20(22-4-3-12-40-22)33-37(23)25(29)32-26/h3-4,12,14-16H,5-11,13H2,1-2H3,(H3,29,30,31,32)/t41-/m1/s1
InChIKeyNRQUWOSCSCDMDI-VQJSHJPSSA-N
MW587.66 g/mol
LogP1.93
Rot. Bonds10

About 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

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 (PubChem CID 146468712) has the molecular formula C26H31F2N9O3S and a molecular weight of 587.66 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]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-methyl-N-[2-[(R)-methylsulfinyl]ethyl]benzamide.

Molecular Properties

Compound Name5-[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
PubChem CID146468712
Molecular FormulaC26H31F2N9O3S
Molecular Weight587.66 g/mol
Exact Mass587.22
IUPAC Name5-[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
SMILESCN(CC[S@@](C)=O)C(=O)c1cc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)cc4n3)CC2)c(F)cc1F
InChIInChI=1S/C26H31F2N9O3S/c1-34(11-13-41(2)39)24(38)17-14-21(19(28)15-18(17)27)36-9-7-35(8-10-36)6-5-30-26-31-23-16-20(22-4-3-12-40-22)33-37(23)25(29)32-26/h3-4,12,14-16H,5-11,13H2,1-2H3,(H3,29,30,31,32)/t41-/m1/s1
InChIKeyNRQUWOSCSCDMDI-VQJSHJPSSA-N
XLogP1.93
TPSA138.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
2-N-[2-[4-[2,4-difluoro-5-[3-[(S)-methylsulfinyl]propoxy]phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 146467601
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
2-N-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 146467596
5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
CID 146467562
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-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
4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 146468002
2-N-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethyl]-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 146468295
5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
CID 146467781
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
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

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]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-methyl-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
The IUPAC name of 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) is 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.
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]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-methyl-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
The canonical SMILES for 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 is CN(CC[S@@](C)=O)C(=O)c1cc(N2CCN(CCNc3nc(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]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-methyl-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
The InChIKey is NRQUWOSCSCDMDI-VQJSHJPSSA-N. The full InChI is InChI=1S/C26H31F2N9O3S/c1-34(11-13-41(2)39)24(38)17-14-21(19(28)15-18(17)27)36-9-7-35(8-10-36)6-5-30-26-31-23-16-20(22-4-3-12-40-22)33-37(23)25(29)32-26/h3-4,12,14-16H,5-11,13H2,1-2H3,(H3,29,30,31,32)/t41-/m1/s1.
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]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-methyl-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
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 has a molecular weight of 587.66 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 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]amino]ethyl]piperazin-1-yl]-2,4-difluoro-N-methyl-N-[2-[(R)-methylsulfinyl]ethyl]benzamide is sourced from PubChem (CID 146468712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).