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

C28H29N7O3 — CID 10196061

IUPAC2-(furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1ccc(N2CCN(c3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1
InChIInChI=1S/C28H29N7O3/c1-36-16-17-37-23-9-7-21(8-10-23)33-11-13-34(14-12-33)22-5-2-4-20(18-22)24-19-26-31-27(25-6-3-15-38-25)32-35(26)28(29)30-24/h2-10,15,18-19H,11-14,16-17H2,1H3,(H2,29,30)
InChIKeyHZAGRYSAEUKSAP-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.99
Rot. Bonds8

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

2-(furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 10196061) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID10196061
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name2-(furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1ccc(N2CCN(c3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1
InChIInChI=1S/C28H29N7O3/c1-36-16-17-37-23-9-7-21(8-10-23)33-11-13-34(14-12-33)22-5-2-4-20(18-22)24-19-26-31-27(25-6-3-15-38-25)32-35(26)28(29)30-24/h2-10,15,18-19H,11-14,16-17H2,1H3,(H2,29,30)
InChIKeyHZAGRYSAEUKSAP-UHFFFAOYSA-N
XLogP3.99
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.99
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)phenyl]piperazin-1-yl]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)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 10196061) is 2-(furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]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)phenyl]piperazin-1-yl]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)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1ccc(N2CCN(c3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1.
What is the InChIKey of 2-(furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is HZAGRYSAEUKSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-36-16-17-37-23-9-7-21(8-10-23)33-11-13-34(14-12-33)22-5-2-4-20(18-22)24-19-26-31-27(25-6-3-15-38-25)32-35(26)28(29)30-24/h2-10,15,18-19H,11-14,16-17H2,1H3,(H2,29,30).
What are the key properties of 2-(furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
2-(furan-2-yl)-7-[3-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 511.59 g/mol, XLogP of 3.99, 8 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)phenyl]piperazin-1-yl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 10196061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).