5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one

C27H31N9O4 — CID 56944358

IUPAC5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(OC4CCOC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C27H31N9O4/c1-32-22-24(30-26(28)36-25(22)29-23(31-36)21-3-2-15-39-21)35(27(32)37)14-11-33-9-12-34(13-10-33)18-4-6-19(7-5-18)40-20-8-16-38-17-20/h2-7,15,20H,8-14,16-17H2,1H3,(H2,28,30)
InChIKeyKMMFUGMKQUTMNT-UHFFFAOYSA-N
MW545.60 g/mol
LogP1.61
Rot. Bonds7

About 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56944358) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56944358
Molecular FormulaC27H31N9O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(OC4CCOC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C27H31N9O4/c1-32-22-24(30-26(28)36-25(22)29-23(31-36)21-3-2-15-39-21)35(27(32)37)14-11-33-9-12-34(13-10-33)18-4-6-19(7-5-18)40-20-8-16-38-17-20/h2-7,15,20H,8-14,16-17H2,1H3,(H2,28,30)
InChIKeyKMMFUGMKQUTMNT-UHFFFAOYSA-N
XLogP1.61
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56944358) is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3ccc(OC4CCOC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is KMMFUGMKQUTMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O4/c1-32-22-24(30-26(28)36-25(22)29-23(31-36)21-3-2-15-39-21)35(27(32)37)14-11-33-9-12-34(13-10-33)18-4-6-19(7-5-18)40-20-8-16-38-17-20/h2-7,15,20H,8-14,16-17H2,1H3,(H2,28,30).
What are the key properties of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 545.60 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(oxolan-3-yloxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56944358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).