2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C23H29N9O — CID 170164174

IUPAC2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCCC(CN3CCC(n4cccc4)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H29N9O/c24-21-26-22(27-23-25-20(28-32(21)23)19-6-4-14-33-19)31-11-3-5-17(16-31)15-29-12-7-18(8-13-29)30-9-1-2-10-30/h1-2,4,6,9-10,14,17-18H,3,5,7-8,11-13,15-16H2,(H2,24,25,26,27,28)
InChIKeyPOZNOUQCOLLBSV-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.72
Rot. Bonds5

About 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 170164174) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID170164174
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCCC(CN3CCC(n4cccc4)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H29N9O/c24-21-26-22(27-23-25-20(28-32(21)23)19-6-4-14-33-19)31-11-3-5-17(16-31)15-29-12-7-18(8-13-29)30-9-1-2-10-30/h1-2,4,6,9-10,14,17-18H,3,5,7-8,11-13,15-16H2,(H2,24,25,26,27,28)
InChIKeyPOZNOUQCOLLBSV-UHFFFAOYSA-N
XLogP2.72
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 170164174) is 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCCC(CN3CCC(n4cccc4)CC3)C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is POZNOUQCOLLBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O/c24-21-26-22(27-23-25-20(28-32(21)23)19-6-4-14-33-19)31-11-3-5-17(16-31)15-29-12-7-18(8-13-29)30-9-1-2-10-30/h1-2,4,6,9-10,14,17-18H,3,5,7-8,11-13,15-16H2,(H2,24,25,26,27,28).
What are the key properties of 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 447.55 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[3-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 170164174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).