1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone

C25H35F2N9O2 — CID 168765134

IUPAC1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCCC[C@H](Oc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C)CC4)c(C)c3)n2n1)C(F)F
InChIInChI=1S/C25H35F2N9O2/c1-5-6-19(21(26)27)38-25-31-22(28)24-30-14-18(36(24)32-25)12-17-11-16(2)23(29-13-17)35-9-7-34(8-10-35)20(37)15-33(3)4/h11,13-14,19,21H,5-10,12,15H2,1-4H3,(H2,28,31,32)/t19-/m0/s1
InChIKeyQUQBIZMIFVOQQU-IBGZPJMESA-N
MW531.61 g/mol
LogP2.02
Rot. Bonds10

About 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone

1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 168765134) has the molecular formula C25H35F2N9O2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
PubChem CID168765134
Molecular FormulaC25H35F2N9O2
Molecular Weight531.61 g/mol
Exact Mass531.29
IUPAC Name1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCCC[C@H](Oc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C)CC4)c(C)c3)n2n1)C(F)F
InChIInChI=1S/C25H35F2N9O2/c1-5-6-19(21(26)27)38-25-31-22(28)24-30-14-18(36(24)32-25)12-17-11-16(2)23(29-13-17)35-9-7-34(8-10-35)20(37)15-33(3)4/h11,13-14,19,21H,5-10,12,15H2,1-4H3,(H2,28,31,32)/t19-/m0/s1
InChIKeyQUQBIZMIFVOQQU-IBGZPJMESA-N
XLogP2.02
TPSA118.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[5-[[4-amino-2-(1,1-dideuteriopentan-2-yloxy)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 168765128
1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 168765152
1-[4-[5-[[4-amino-2-[(2R)-butan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 155046519
1-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 155046522
tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 162349191
1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 157021629
1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 157021725
7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-heptan-4-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 157021619
1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 157021828
7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 155053789
(2S,3S)-2-amino-1-[4-[5-[(4-amino-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl)methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-3-methylpentan-1-one
CID 155053763
2-(1-deuteriopentan-2-yloxy)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 168765104

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone (CID 168765134) is 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone is CCC[C@H](Oc1nc(N)c2ncc(Cc3cnc(N4CCN(C(=O)CN(C)C)CC4)c(C)c3)n2n1)C(F)F.
What is the InChIKey of 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is QUQBIZMIFVOQQU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35F2N9O2/c1-5-6-19(21(26)27)38-25-31-22(28)24-30-14-18(36(24)32-25)12-17-11-16(2)23(29-13-17)35-9-7-34(8-10-35)20(37)15-33(3)4/h11,13-14,19,21H,5-10,12,15H2,1-4H3,(H2,28,31,32)/t19-/m0/s1.
What are the key properties of 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 531.61 g/mol, XLogP of 2.02, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 168765134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).