(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one

C22H25N9O2 — CID 171744915

IUPAC(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Nc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N9O2/c1-15(19(32)30-11-9-29(10-12-30)14-16-6-3-2-4-7-16)24-21-26-20(23)31-22(27-21)25-18(28-31)17-8-5-13-33-17/h2-8,13,15H,9-12,14H2,1H3,(H3,23,24,25,26,27,28)/t15-/m0/s1
InChIKeyLJPINUFBXYFFOF-HNNXBMFYSA-N
MW447.50 g/mol
LogP1.51
Rot. Bonds6

About (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one

(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one (PubChem CID 171744915) has the molecular formula C22H25N9O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one
PubChem CID171744915
Molecular FormulaC22H25N9O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one
SMILESC[C@H](Nc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N9O2/c1-15(19(32)30-11-9-29(10-12-30)14-16-6-3-2-4-7-16)24-21-26-20(23)31-22(27-21)25-18(28-31)17-8-5-13-33-17/h2-8,13,15H,9-12,14H2,1H3,(H3,23,24,25,26,27,28)/t15-/m0/s1
InChIKeyLJPINUFBXYFFOF-HNNXBMFYSA-N
XLogP1.51
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 174296040
(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-[4-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one
CID 171744927
(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 171744670
7-(4-benzylpiperazin-1-yl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002420
tert-butyl 4-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]piperidine-1-carboxylate
CID 118726012
2-(furan-2-yl)-5-N-propyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729947
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 153381356
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
methyl 4-[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-4-oxobutanoate
CID 51051035
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-methylbenzenesulfonamide
CID 146468151
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
CID 171744767
(2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one
CID 7928563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one (CID 171744915) is (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one is C[C@H](Nc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one?
The InChIKey is LJPINUFBXYFFOF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N9O2/c1-15(19(32)30-11-9-29(10-12-30)14-16-6-3-2-4-7-16)24-21-26-20(23)31-22(27-21)25-18(28-31)17-8-5-13-33-17/h2-8,13,15H,9-12,14H2,1H3,(H3,23,24,25,26,27,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one?
(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one has a molecular weight of 447.50 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-benzylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 171744915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).