5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C28H28ClN7O — CID 22055253

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5nccc6ccccc56)c(Cl)c4)c23)CC1
InChIInChI=1S/C28H28ClN7O/c29-24-15-22(5-6-26(24)37-17-25-23-4-2-1-3-19(23)7-11-31-25)34-28-27-20(8-14-36(27)33-18-32-28)16-35-12-9-21(30)10-13-35/h1-8,11,14-15,18,21H,9-10,12-13,16-17,30H2,(H,32,33,34)
InChIKeyZCCOPLWLUGZQPH-UHFFFAOYSA-N
MW514.03 g/mol
LogP5.18
Rot. Bonds7

About 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 22055253) has the molecular formula C28H28ClN7O and a molecular weight of 514.03 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID22055253
Molecular FormulaC28H28ClN7O
Molecular Weight514.03 g/mol
Exact Mass513.20
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5nccc6ccccc56)c(Cl)c4)c23)CC1
InChIInChI=1S/C28H28ClN7O/c29-24-15-22(5-6-26(24)37-17-25-23-4-2-1-3-19(23)7-11-31-25)34-28-27-20(8-14-36(27)33-18-32-28)16-35-12-9-21(30)10-13-35/h1-8,11,14-15,18,21H,9-10,12-13,16-17,30H2,(H,32,33,34)
InChIKeyZCCOPLWLUGZQPH-UHFFFAOYSA-N
XLogP5.18
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 53322058
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(1,3-thiazol-5-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 22055289
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
5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile
CID 68688745
(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952175
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-[(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
[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
CID 22055286
3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 118018764
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(ethylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 143077851
5-[(3-aminopyrrolidin-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 20802917
(3S,4R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952734

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 22055253) is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5nccc6ccccc56)c(Cl)c4)c23)CC1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ZCCOPLWLUGZQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O/c29-24-15-22(5-6-26(24)37-17-25-23-4-2-1-3-19(23)7-11-31-25)34-28-27-20(8-14-36(27)33-18-32-28)16-35-12-9-21(30)10-13-35/h1-8,11,14-15,18,21H,9-10,12-13,16-17,30H2,(H,32,33,34).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 514.03 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 22055253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).