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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide

C24H29FN10O3S — CID 146467446

IUPAC4-[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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide
SMILESC[S@@](=O)CCNC(=O)c1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1
InChIInChI=1S/C24H29FN10O3S/c1-39(37)14-7-27-21(36)16-4-5-18(17(25)15-16)34-11-9-33(10-12-34)8-6-28-23-30-22(26)35-24(31-23)29-20(32-35)19-3-2-13-38-19/h2-5,13,15H,6-12,14H2,1H3,(H,27,36)(H3,26,28,29,30,31,32)/t39-/m1/s1
InChIKeyHTZHLUOPUXYEQJ-LDLOPFEMSA-N
MW556.63 g/mol
LogP0.84
Rot. Bonds10

About 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide

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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide (PubChem CID 146467446) has the molecular formula C24H29FN10O3S and a molecular weight of 556.63 g/mol. Its IUPAC name is 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide
PubChem CID146467446
Molecular FormulaC24H29FN10O3S
Molecular Weight556.63 g/mol
Exact Mass556.21
IUPAC Name4-[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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide
SMILESC[S@@](=O)CCNC(=O)c1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1
InChIInChI=1S/C24H29FN10O3S/c1-39(37)14-7-27-21(36)16-4-5-18(17(25)15-16)34-11-9-33(10-12-34)8-6-28-23-30-22(26)35-24(31-23)29-20(32-35)19-3-2-13-38-19/h2-5,13,15H,6-12,14H2,1H3,(H,27,36)(H3,26,28,29,30,31,32)/t39-/m1/s1
InChIKeyHTZHLUOPUXYEQJ-LDLOPFEMSA-N
XLogP0.84
TPSA159.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
The IUPAC name of 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide (CID 146467446) is 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide.
What is the SMILES notation for 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
The canonical SMILES for 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide is C[S@@](=O)CCNC(=O)c1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1.
What is the InChIKey of 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
The InChIKey is HTZHLUOPUXYEQJ-LDLOPFEMSA-N. The full InChI is InChI=1S/C24H29FN10O3S/c1-39(37)14-7-27-21(36)16-4-5-18(17(25)15-16)34-11-9-33(10-12-34)8-6-28-23-30-22(26)35-24(31-23)29-20(32-35)19-3-2-13-38-19/h2-5,13,15H,6-12,14H2,1H3,(H,27,36)(H3,26,28,29,30,31,32)/t39-/m1/s1.
What are the key properties of 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide?
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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide has a molecular weight of 556.63 g/mol, XLogP of 0.84, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-fluoro-N-[2-[(R)-methylsulfinyl]ethyl]benzamide is sourced from PubChem (CID 146467446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).