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

C24H26ClN7O — CID 11178756

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C24H26ClN7O/c25-21-13-19(4-5-22(21)33-15-20-3-1-2-9-27-20)30-24-23-17(6-12-32(23)29-16-28-24)14-31-10-7-18(26)8-11-31/h1-6,9,12-13,16,18H,7-8,10-11,14-15,26H2,(H,28,29,30)
InChIKeyMUDNFYFQYCKQEI-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.02
Rot. Bonds7

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

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 11178756) has the molecular formula C24H26ClN7O and a molecular weight of 463.97 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-2-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-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID11178756
Molecular FormulaC24H26ClN7O
Molecular Weight463.97 g/mol
Exact Mass463.19
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C24H26ClN7O/c25-21-13-19(4-5-22(21)33-15-20-3-1-2-9-27-20)30-24-23-17(6-12-32(23)29-16-28-24)14-31-10-7-18(26)8-11-31/h1-6,9,12-13,16,18H,7-8,10-11,14-15,26H2,(H,28,29,30)
InChIKeyMUDNFYFQYCKQEI-UHFFFAOYSA-N
XLogP4.02
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-2-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-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 11178756) is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-2-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-(pyridin-2-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-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is MUDNFYFQYCKQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O/c25-21-13-19(4-5-22(21)33-15-20-3-1-2-9-27-20)30-24-23-17(6-12-32(23)29-16-28-24)14-31-10-7-18(26)8-11-31/h1-6,9,12-13,16,18H,7-8,10-11,14-15,26H2,(H,28,29,30).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 463.97 g/mol, XLogP of 4.02, 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-(pyridin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 11178756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).