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

C19H23ClN6O — CID 53322058

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc1Cl
InChIInChI=1S/C19H23ClN6O/c1-27-17-3-2-15(10-16(17)20)24-19-18-13(4-9-26(18)23-12-22-19)11-25-7-5-14(21)6-8-25/h2-4,9-10,12,14H,5-8,11,21H2,1H3,(H,22,23,24)
InChIKeyMDJCMNYFTLUIDM-UHFFFAOYSA-N
MW386.89 g/mol
LogP3.06
Rot. Bonds5

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

5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 53322058) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID53322058
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc1Cl
InChIInChI=1S/C19H23ClN6O/c1-27-17-3-2-15(10-16(17)20)24-19-18-13(4-9-26(18)23-12-22-19)11-25-7-5-14(21)6-8-25/h2-4,9-10,12,14H,5-8,11,21H2,1H3,(H,22,23,24)
InChIKeyMDJCMNYFTLUIDM-UHFFFAOYSA-N
XLogP3.06
TPSA80.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 53322058) is 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)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-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1ccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc1Cl.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is MDJCMNYFTLUIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-27-17-3-2-15(10-16(17)20)24-19-18-13(4-9-26(18)23-12-22-19)11-25-7-5-14(21)6-8-25/h2-4,9-10,12,14H,5-8,11,21H2,1H3,(H,22,23,24).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 386.89 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 53322058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).