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

C22H24ClN7OS — CID 22055289

IUPAC5-[(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
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cncs5)c(Cl)c4)c23)CC1
InChIInChI=1S/C22H24ClN7OS/c23-19-9-17(1-2-20(19)31-12-18-10-25-14-32-18)28-22-21-15(3-8-30(21)27-13-26-22)11-29-6-4-16(24)5-7-29/h1-3,8-10,13-14,16H,4-7,11-12,24H2,(H,26,27,28)
InChIKeyLJXLTVBTDIOFHX-UHFFFAOYSA-N
MW470.00 g/mol
LogP4.08
Rot. Bonds7

About 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

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 (PubChem CID 22055289) has the molecular formula C22H24ClN7OS and a molecular weight of 470.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID22055289
Molecular FormulaC22H24ClN7OS
Molecular Weight470.00 g/mol
Exact Mass469.15
IUPAC Name5-[(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
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cncs5)c(Cl)c4)c23)CC1
InChIInChI=1S/C22H24ClN7OS/c23-19-9-17(1-2-20(19)31-12-18-10-25-14-32-18)28-22-21-15(3-8-30(21)27-13-26-22)11-29-6-4-16(24)5-7-29/h1-3,8-10,13-14,16H,4-7,11-12,24H2,(H,26,27,28)
InChIKeyLJXLTVBTDIOFHX-UHFFFAOYSA-N
XLogP4.08
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(isoquinolin-1-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 22055253
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-[(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
[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
CID 22055286
(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-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118008677
3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 118018764
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cncs5)c(Cl)c4)c23)CC1.
What is the InChIKey of 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?
The InChIKey is LJXLTVBTDIOFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7OS/c23-19-9-17(1-2-20(19)31-12-18-10-25-14-32-18)28-22-21-15(3-8-30(21)27-13-26-22)11-29-6-4-16(24)5-7-29/h1-3,8-10,13-14,16H,4-7,11-12,24H2,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 470.00 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22055289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).