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

C25H31FN10O3S — CID 146467731

IUPAC4-[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]-3-fluoro-N-[2-[(S)-methylsulfinyl]ethyl]benzamide
SMILESCN(CCN1CCN(c2ccc(C(=O)NCC[S@](C)=O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C25H31FN10O3S/c1-33(24-30-23(27)36-25(31-24)29-21(32-36)20-4-3-14-39-20)8-9-34-10-12-35(13-11-34)19-6-5-17(16-18(19)26)22(37)28-7-15-40(2)38/h3-6,14,16H,7-13,15H2,1-2H3,(H,28,37)(H2,27,29,30,31,32)/t40-/m0/s1
InChIKeySYJZTXOMTBJDNX-FAIXQHPJSA-N
MW570.66 g/mol
LogP0.87
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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-methylsulfinyl]ethyl]benzamide (PubChem CID 146467731) has the molecular formula C25H31FN10O3S and a molecular weight of 570.66 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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-methylsulfinyl]ethyl]benzamide
PubChem CID146467731
Molecular FormulaC25H31FN10O3S
Molecular Weight570.66 g/mol
Exact Mass570.23
IUPAC Name4-[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]-3-fluoro-N-[2-[(S)-methylsulfinyl]ethyl]benzamide
SMILESCN(CCN1CCN(c2ccc(C(=O)NCC[S@](C)=O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C25H31FN10O3S/c1-33(24-30-23(27)36-25(31-24)29-21(32-36)20-4-3-14-39-20)8-9-34-10-12-35(13-11-34)19-6-5-17(16-18(19)26)22(37)28-7-15-40(2)38/h3-6,14,16H,7-13,15H2,1-2H3,(H,28,37)(H2,27,29,30,31,32)/t40-/m0/s1
InChIKeySYJZTXOMTBJDNX-FAIXQHPJSA-N
XLogP0.87
TPSA151.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 50.87
H-Bond Donors ≤ 52
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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-methylsulfinyl]ethyl]benzamide (CID 146467731) is 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]-3-fluoro-N-[2-[(S)-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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-methylsulfinyl]ethyl]benzamide is CN(CCN1CCN(c2ccc(C(=O)NCC[S@](C)=O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1.
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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-methylsulfinyl]ethyl]benzamide?
The InChIKey is SYJZTXOMTBJDNX-FAIXQHPJSA-N. The full InChI is InChI=1S/C25H31FN10O3S/c1-33(24-30-23(27)36-25(31-24)29-21(32-36)20-4-3-14-39-20)8-9-34-10-12-35(13-11-34)19-6-5-17(16-18(19)26)22(37)28-7-15-40(2)38/h3-6,14,16H,7-13,15H2,1-2H3,(H,28,37)(H2,27,29,30,31,32)/t40-/m0/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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-methylsulfinyl]ethyl]benzamide has a molecular weight of 570.66 g/mol, XLogP of 0.87, 10 rotatable bonds, 2 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]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-[(S)-methylsulfinyl]ethyl]benzamide is sourced from PubChem (CID 146467731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).