2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C27H36N8O4 — CID 44571672

IUPAC2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1ccc(N2CCN(CCN(CCOC)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIInChI=1S/C27H36N8O4/c1-36-17-15-34(24-20-25-29-26(23-4-3-16-39-23)31-35(25)27(28)30-24)14-11-32-9-12-33(13-10-32)21-5-7-22(8-6-21)38-19-18-37-2/h3-8,16,20H,9-15,17-19H2,1-2H3,(H2,28,30)
InChIKeyYZQMIVUZSCWMIB-UHFFFAOYSA-N
MW536.64 g/mol
LogP2.27
Rot. Bonds13

About 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 44571672) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID44571672
Molecular FormulaC27H36N8O4
Molecular Weight536.64 g/mol
Exact Mass536.29
IUPAC Name2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCOCCOc1ccc(N2CCN(CCN(CCOC)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIInChI=1S/C27H36N8O4/c1-36-17-15-34(24-20-25-29-26(23-4-3-16-39-23)31-35(25)27(28)30-24)14-11-32-9-12-33(13-10-32)21-5-7-22(8-6-21)38-19-18-37-2/h3-8,16,20H,9-15,17-19H2,1-2H3,(H2,28,30)
InChIKeyYZQMIVUZSCWMIB-UHFFFAOYSA-N
XLogP2.27
TPSA119.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 44571672) is 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is COCCOc1ccc(N2CCN(CCN(CCOC)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1.
What is the InChIKey of 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is YZQMIVUZSCWMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O4/c1-36-17-15-34(24-20-25-29-26(23-4-3-16-39-23)31-35(25)27(28)30-24)14-11-32-9-12-33(13-10-32)21-5-7-22(8-6-21)38-19-18-37-2/h3-8,16,20H,9-15,17-19H2,1-2H3,(H2,28,30).
What are the key properties of 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 536.64 g/mol, XLogP of 2.27, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 44571672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).