2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C30H33N7O3 — CID 10128756

IUPAC2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C)c1
InChIInChI=1S/C30H33N7O3/c1-21-17-24(39-16-15-38-2)8-9-26(21)36-12-10-35(11-13-36)20-22-5-3-6-23(18-22)25-19-28-33-29(27-7-4-14-40-27)34-37(28)30(31)32-25/h3-9,14,17-19H,10-13,15-16,20H2,1-2H3,(H2,31,32)
InChIKeyACXYAWRZKJOIKY-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.29
Rot. Bonds9

About 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 10128756) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID10128756
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC Name2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C)c1
InChIInChI=1S/C30H33N7O3/c1-21-17-24(39-16-15-38-2)8-9-26(21)36-12-10-35(11-13-36)20-22-5-3-6-23(18-22)25-19-28-33-29(27-7-4-14-40-27)34-37(28)30(31)32-25/h3-9,14,17-19H,10-13,15-16,20H2,1-2H3,(H2,31,32)
InChIKeyACXYAWRZKJOIKY-UHFFFAOYSA-N
XLogP4.29
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 10128756) is 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C)c1.
What is the InChIKey of 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is ACXYAWRZKJOIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-21-17-24(39-16-15-38-2)8-9-26(21)36-12-10-35(11-13-36)20-22-5-3-6-23(18-22)25-19-28-33-29(27-7-4-14-40-27)34-37(28)30(31)32-25/h3-9,14,17-19H,10-13,15-16,20H2,1-2H3,(H2,31,32).
What are the key properties of 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 539.64 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)-2-methylphenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 10128756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).