tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate

C24H33N7O5S — CID 169085734

IUPACtert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2cc3c(N4C[C@@H](C)O[C@@H](C)C4)ncnn3c2)cs1
InChIInChI=1S/C24H33N7O5S/c1-14-8-30(9-15(2)35-14)20-19-7-16(10-31(19)26-13-25-20)18-12-37-22(27-18)29-21(32)17(11-34-6)28-23(33)36-24(3,4)5/h7,10,12-15,17H,8-9,11H2,1-6H3,(H,28,33)(H,27,29,32)/t14-,15+,17-/m0/s1
InChIKeyKQYBEKWRHHYJOE-UXLLHSPISA-N
MW531.64 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate (PubChem CID 169085734) has the molecular formula C24H33N7O5S and a molecular weight of 531.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate
PubChem CID169085734
Molecular FormulaC24H33N7O5S
Molecular Weight531.64 g/mol
Exact Mass531.23
IUPAC Nametert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2cc3c(N4C[C@@H](C)O[C@@H](C)C4)ncnn3c2)cs1
InChIInChI=1S/C24H33N7O5S/c1-14-8-30(9-15(2)35-14)20-19-7-16(10-31(19)26-13-25-20)18-12-37-22(27-18)29-21(32)17(11-34-6)28-23(33)36-24(3,4)5/h7,10,12-15,17H,8-9,11H2,1-6H3,(H,28,33)(H,27,29,32)/t14-,15+,17-/m0/s1
InChIKeyKQYBEKWRHHYJOE-UXLLHSPISA-N
XLogP2.94
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-N-[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
CID 154668322
3-[[(2S)-1-[[4-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamoyl]pyrrole-1-sulfinate
CID 170280127
N-[1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 165136095
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate
CID 170311176
tert-butyl N-[2-[[4-[3-[(2R)-2-methylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 154667971
tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73031692
2-amino-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 155037559
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 108766684
[2-[[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] carbamate
CID 175186749
1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide
CID 154667667
tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate
CID 59028995
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 121240811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate (CID 169085734) is tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate is COC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2cc3c(N4C[C@@H](C)O[C@@H](C)C4)ncnn3c2)cs1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The InChIKey is KQYBEKWRHHYJOE-UXLLHSPISA-N. The full InChI is InChI=1S/C24H33N7O5S/c1-14-8-30(9-15(2)35-14)20-19-7-16(10-31(19)26-13-25-20)18-12-37-22(27-18)29-21(32)17(11-34-6)28-23(33)36-24(3,4)5/h7,10,12-15,17H,8-9,11H2,1-6H3,(H,28,33)(H,27,29,32)/t14-,15+,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate has a molecular weight of 531.64 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 169085734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).