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

C26H29N9O3 — CID 56944062

IUPAC5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(OC4CC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C26H29N9O3/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-3-2-16-37-20)34(26(31)36)15-12-32-10-13-33(14-11-32)17-4-6-18(7-5-17)38-19-8-9-19/h2-7,16,19H,8-15H2,1H3,(H2,27,29)
InChIKeyDSELQYYUAIUYPA-UHFFFAOYSA-N
MW515.58 g/mol
LogP1.98
Rot. Bonds7

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

5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56944062) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56944062
Molecular FormulaC26H29N9O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(OC4CC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C26H29N9O3/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-3-2-16-37-20)34(26(31)36)15-12-32-10-13-33(14-11-32)17-4-6-18(7-5-17)38-19-8-9-19/h2-7,16,19H,8-15H2,1H3,(H2,27,29)
InChIKeyDSELQYYUAIUYPA-UHFFFAOYSA-N
XLogP1.98
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56944062) is 5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3ccc(OC4CC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is DSELQYYUAIUYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3/c1-31-21-23(29-25(27)35-24(21)28-22(30-35)20-3-2-16-37-20)34(26(31)36)15-12-32-10-13-33(14-11-32)17-4-6-18(7-5-17)38-19-8-9-19/h2-7,16,19H,8-15H2,1H3,(H2,27,29).
What are the key properties of 5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 515.58 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56944062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).