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

C25H28ClN7O — CID 22055240

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cncc(COc2ccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)cc2Cl)c1
InChIInChI=1S/C25H28ClN7O/c1-17-10-18(13-28-12-17)15-34-23-3-2-21(11-22(23)26)31-25-24-19(4-9-33(24)30-16-29-25)14-32-7-5-20(27)6-8-32/h2-4,9-13,16,20H,5-8,14-15,27H2,1H3,(H,29,30,31)
InChIKeyNUJUYKXECYPXAW-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.33
Rot. Bonds7

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

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 22055240) has the molecular formula C25H28ClN7O and a molecular weight of 478.00 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID22055240
Molecular FormulaC25H28ClN7O
Molecular Weight478.00 g/mol
Exact Mass477.20
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cncc(COc2ccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)cc2Cl)c1
InChIInChI=1S/C25H28ClN7O/c1-17-10-18(13-28-12-17)15-34-23-3-2-21(11-22(23)26)31-25-24-19(4-9-33(24)30-16-29-25)14-32-7-5-20(27)6-8-32/h2-4,9-13,16,20H,5-8,14-15,27H2,1H3,(H,29,30,31)
InChIKeyNUJUYKXECYPXAW-UHFFFAOYSA-N
XLogP4.33
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.33
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-[(5-methyl-3-pyridinyl)methoxy]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-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 22055240) is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]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-[(5-methyl-3-pyridinyl)methoxy]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-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cncc(COc2ccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)cc2Cl)c1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NUJUYKXECYPXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O/c1-17-10-18(13-28-12-17)15-34-23-3-2-21(11-22(23)26)31-25-24-19(4-9-33(24)30-16-29-25)14-32-7-5-20(27)6-8-32/h2-4,9-13,16,20H,5-8,14-15,27H2,1H3,(H,29,30,31).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 478.00 g/mol, XLogP of 4.33, 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-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 22055240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).