(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

C18H23F2N9O2 — CID 171744927

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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](Nc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)N1CCN(CC(C)(F)F)CC1
InChIInChI=1S/C18H23F2N9O2/c1-11(14(30)28-7-5-27(6-8-28)10-18(2,19)20)22-16-24-15(21)29-17(25-16)23-13(26-29)12-4-3-9-31-12/h3-4,9,11H,5-8,10H2,1-2H3,(H3,21,22,23,24,25,26)/t11-/m0/s1
InChIKeyLXIUZYBGFUCKNE-NSHDSACASA-N
MW435.44 g/mol
LogP0.96
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-(2,2-difluoropropyl)piperazin-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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one (PubChem CID 171744927) has the molecular formula C18H23F2N9O2 and a molecular weight of 435.44 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-(2,2-difluoropropyl)piperazin-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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one
PubChem CID171744927
Molecular FormulaC18H23F2N9O2
Molecular Weight435.44 g/mol
Exact Mass435.19
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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one
SMILESC[C@H](Nc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)N1CCN(CC(C)(F)F)CC1
InChIInChI=1S/C18H23F2N9O2/c1-11(14(30)28-7-5-27(6-8-28)10-18(2,19)20)22-16-24-15(21)29-17(25-16)23-13(26-29)12-4-3-9-31-12/h3-4,9,11H,5-8,10H2,1-2H3,(H3,21,22,23,24,25,26)/t11-/m0/s1
InChIKeyLXIUZYBGFUCKNE-NSHDSACASA-N
XLogP0.96
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 50.96
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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

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-benzylpiperazin-1-yl)propan-1-one
CID 171744915
(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
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
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
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
2-[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-fluorophenoxy]-2-methylpropanoic acid
CID 146468746
[(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
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
[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 15730022
tert-butyl 2-[[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 69434916

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-(2,2-difluoropropyl)piperazin-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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one (CID 171744927) 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-(2,2-difluoropropyl)piperazin-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-(2,2-difluoropropyl)piperazin-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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one is C[C@H](Nc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)N1CCN(CC(C)(F)F)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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one?
The InChIKey is LXIUZYBGFUCKNE-NSHDSACASA-N. The full InChI is InChI=1S/C18H23F2N9O2/c1-11(14(30)28-7-5-27(6-8-28)10-18(2,19)20)22-16-24-15(21)29-17(25-16)23-13(26-29)12-4-3-9-31-12/h3-4,9,11H,5-8,10H2,1-2H3,(H3,21,22,23,24,25,26)/t11-/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-(2,2-difluoropropyl)piperazin-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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one has a molecular weight of 435.44 g/mol, XLogP of 0.96, 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-(2,2-difluoropropyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 171744927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).