(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

C18H23F2N9O3 — CID 171744670

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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOC[C@H](Nc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C18H23F2N9O3/c1-31-10-11(15(30)28-6-4-27(5-7-28)9-13(19)20)22-17-24-16(21)29-18(25-17)23-14(26-29)12-3-2-8-32-12/h2-3,8,11,13H,4-7,9-10H2,1H3,(H3,21,22,23,24,25,26)/t11-/m0/s1
InChIKeyZAAJDVITDUFAFO-NSHDSACASA-N
MW451.44 g/mol
LogP0.20
Rot. Bonds8

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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 171744670) has the molecular formula C18H23F2N9O3 and a molecular weight of 451.44 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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one
PubChem CID171744670
Molecular FormulaC18H23F2N9O3
Molecular Weight451.44 g/mol
Exact Mass451.19
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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOC[C@H](Nc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C18H23F2N9O3/c1-31-10-11(15(30)28-6-4-27(5-7-28)9-13(19)20)22-17-24-16(21)29-18(25-17)23-14(26-29)12-3-2-8-32-12/h2-3,8,11,13H,4-7,9-10H2,1H3,(H3,21,22,23,24,25,26)/t11-/m0/s1
InChIKeyZAAJDVITDUFAFO-NSHDSACASA-N
XLogP0.20
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-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-(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-benzylpiperazin-1-yl)propan-1-one
CID 171744915
[(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-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 171744882
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone
CID 171744737
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
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
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
2-(furan-2-yl)-5-N-propyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729947
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
4-[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]butanoic acid
CID 146468404

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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one (CID 171744670) 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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one is COC[C@H](Nc1nc(N)n2nc(-c3ccco3)nc2n1)C(=O)N1CCN(CC(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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one?
The InChIKey is ZAAJDVITDUFAFO-NSHDSACASA-N. The full InChI is InChI=1S/C18H23F2N9O3/c1-31-10-11(15(30)28-6-4-27(5-7-28)9-13(19)20)22-17-24-16(21)29-18(25-17)23-14(26-29)12-3-2-8-32-12/h2-3,8,11,13H,4-7,9-10H2,1H3,(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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 451.44 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-difluoroethyl)piperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 171744670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).