3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide

C23H31N7O — CID 118018764

IUPAC3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
InChIInChI=1S/C23H31N7O/c1-16(2)13-25-23(31)17-4-3-5-20(12-17)28-22-21-18(6-11-30(21)27-15-26-22)14-29-9-7-19(24)8-10-29/h3-6,11-12,15-16,19H,7-10,13-14,24H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeyBZDOESXJLJZLCX-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.78
Rot. Bonds7

About 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide

3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 118018764) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide
PubChem CID118018764
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1
InChIInChI=1S/C23H31N7O/c1-16(2)13-25-23(31)17-4-3-5-20(12-17)28-22-21-18(6-11-30(21)27-15-26-22)14-29-9-7-19(24)8-10-29/h3-6,11-12,15-16,19H,7-10,13-14,24H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeyBZDOESXJLJZLCX-UHFFFAOYSA-N
XLogP2.78
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide with MolForge

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Related Compounds

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118008811
5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile
CID 68688745
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 53322058
[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 66952707
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095
(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
[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 11395795
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
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
2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol
CID 136950947

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide (CID 118018764) is 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1.
What is the InChIKey of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is BZDOESXJLJZLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-16(2)13-25-23(31)17-4-3-5-20(12-17)28-22-21-18(6-11-30(21)27-15-26-22)14-29-9-7-19(24)8-10-29/h3-6,11-12,15-16,19H,7-10,13-14,24H2,1-2H3,(H,25,31)(H,26,27,28).
What are the key properties of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide?
3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 421.55 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 118018764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).