5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C28H35N9O4 — CID 56943965

IUPAC5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOCC(C)(C)Oc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C28H35N9O4/c1-28(2,18-39-4)41-20-9-7-19(8-10-20)35-14-11-34(12-15-35)13-16-36-24-22(33(3)27(36)38)25-30-23(21-6-5-17-40-21)32-37(25)26(29)31-24/h5-10,17H,11-16,18H2,1-4H3,(H2,29,31)
InChIKeyWTSGLQVSVKYTNF-UHFFFAOYSA-N
MW561.65 g/mol
LogP2.25
Rot. Bonds9

About 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56943965) has the molecular formula C28H35N9O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56943965
Molecular FormulaC28H35N9O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOCC(C)(C)Oc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C28H35N9O4/c1-28(2,18-39-4)41-20-9-7-19(8-10-20)35-14-11-34(12-15-35)13-16-36-24-22(33(3)27(36)38)25-30-23(21-6-5-17-40-21)32-37(25)26(29)31-24/h5-10,17H,11-16,18H2,1-4H3,(H2,29,31)
InChIKeyWTSGLQVSVKYTNF-UHFFFAOYSA-N
XLogP2.25
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 52.25
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)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56943965) is 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is COCC(C)(C)Oc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is WTSGLQVSVKYTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O4/c1-28(2,18-39-4)41-20-9-7-19(8-10-20)35-14-11-34(12-15-35)13-16-36-24-22(33(3)27(36)38)25-30-23(21-6-5-17-40-21)32-37(25)26(29)31-24/h5-10,17H,11-16,18H2,1-4H3,(H2,29,31).
What are the key properties of 5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-8-(furan-2-yl)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 561.65 g/mol, XLogP of 2.25, 9 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)-3-[2-[4-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56943965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).