tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H32N6O2 — CID 165014211

IUPACtert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(N)cc([C@@H](C)Nc2ncnn3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
InChIInChI=1S/C25H32N6O2/c1-16-10-19(12-21(26)11-16)17(2)29-23-22-13-20(14-31(22)28-15-27-23)18-6-8-30(9-7-18)24(32)33-25(3,4)5/h6,10-15,17H,7-9,26H2,1-5H3,(H,27,28,29)/t17-/m1/s1
InChIKeyVWIYIJWPZPSHGM-QGZVFWFLSA-N
MW448.57 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 165014211) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID165014211
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Nametert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(N)cc([C@@H](C)Nc2ncnn3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
InChIInChI=1S/C25H32N6O2/c1-16-10-19(12-21(26)11-16)17(2)29-23-22-13-20(14-31(22)28-15-27-23)18-6-8-30(9-7-18)24(32)33-25(3,4)5/h6,10-15,17H,7-9,26H2,1-5H3,(H,27,28,29)/t17-/m1/s1
InChIKeyVWIYIJWPZPSHGM-QGZVFWFLSA-N
XLogP4.82
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 168797668
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153283520
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 162360985
methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118696966
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
methyl 4-amino-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 121408974
tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175848492
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 165014211) is tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(N)cc([C@@H](C)Nc2ncnn3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1.
What is the InChIKey of tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VWIYIJWPZPSHGM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16-10-19(12-21(26)11-16)17(2)29-23-22-13-20(14-31(22)28-15-27-23)18-6-8-30(9-7-18)24(32)33-25(3,4)5/h6,10-15,17H,7-9,26H2,1-5H3,(H,27,28,29)/t17-/m1/s1.
What are the key properties of tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 165014211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).