N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C26H33N7O — CID 159290812

IUPACN-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC1CCN(Cc2ccn3ncnc(Nc4cccc(-c5noc(C(C)(C)C)n5)c4)c23)CC1
InChIInChI=1S/C26H33N7O/c1-5-18-9-12-32(13-10-18)16-20-11-14-33-22(20)24(27-17-28-33)29-21-8-6-7-19(15-21)23-30-25(34-31-23)26(2,3)4/h6-8,11,14-15,17-18H,5,9-10,12-13,16H2,1-4H3,(H,27,28,29)
InChIKeyLACBGDRFTHSMHY-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.44
Rot. Bonds6

About N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 159290812) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID159290812
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC NameN-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC1CCN(Cc2ccn3ncnc(Nc4cccc(-c5noc(C(C)(C)C)n5)c4)c23)CC1
InChIInChI=1S/C26H33N7O/c1-5-18-9-12-32(13-10-18)16-20-11-14-33-22(20)24(27-17-28-33)29-21-8-6-7-19(15-21)23-30-25(34-31-23)26(2,3)4/h6-8,11,14-15,17-18H,5,9-10,12-13,16H2,1-4H3,(H,27,28,29)
InChIKeyLACBGDRFTHSMHY-UHFFFAOYSA-N
XLogP5.44
TPSA84.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118008677
5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 159196284
3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 118018764
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile
CID 68688745
5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118018772
tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 118018828
[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]methanol
CID 10152127
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118009485
N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 21031515

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 159290812) is N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC1CCN(Cc2ccn3ncnc(Nc4cccc(-c5noc(C(C)(C)C)n5)c4)c23)CC1.
What is the InChIKey of N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LACBGDRFTHSMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-5-18-9-12-32(13-10-18)16-20-11-14-33-22(20)24(27-17-28-33)29-21-8-6-7-19(15-21)23-30-25(34-31-23)26(2,3)4/h6-8,11,14-15,17-18H,5,9-10,12-13,16H2,1-4H3,(H,27,28,29).
What are the key properties of N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 459.60 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 159290812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).