8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine

C22H24N10O — CID 10203891

IUPAC8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)nc1
InChIInChI=1S/C22H24N10O/c1-15-4-5-17(24-13-15)30-9-6-29(7-10-30)8-11-31-14-25-18-20(31)27-22(23)32-21(18)26-19(28-32)16-3-2-12-33-16/h2-5,12-14H,6-11H2,1H3,(H2,23,27)
InChIKeyNLXPCWCXVPCKFR-UHFFFAOYSA-N
MW444.50 g/mol
LogP1.84
Rot. Bonds5

About 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine

8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 10203891) has the molecular formula C22H24N10O and a molecular weight of 444.50 g/mol. Its IUPAC name is 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID10203891
Molecular FormulaC22H24N10O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)nc1
InChIInChI=1S/C22H24N10O/c1-15-4-5-17(24-13-15)30-9-6-29(7-10-30)8-11-31-14-25-18-20(31)27-22(23)32-21(18)26-19(28-32)16-3-2-12-33-16/h2-5,12-14H,6-11H2,1H3,(H2,23,27)
InChIKeyNLXPCWCXVPCKFR-UHFFFAOYSA-N
XLogP1.84
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 10203891) is 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine is Cc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)nc1.
What is the InChIKey of 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is NLXPCWCXVPCKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O/c1-15-4-5-17(24-13-15)30-9-6-29(7-10-30)8-11-31-14-25-18-20(31)27-22(23)32-21(18)26-19(28-32)16-3-2-12-33-16/h2-5,12-14H,6-11H2,1H3,(H2,23,27).
What are the key properties of 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine?
8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 444.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 10203891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).