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

C24H29N7O3S — CID 20770653

IUPAC2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1ccc(N2CCN(CCSc3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIInChI=1S/C24H29N7O3S/c1-32-14-15-33-19-6-4-18(5-7-19)30-10-8-29(9-11-30)12-16-35-22-17-21-26-23(20-3-2-13-34-20)28-31(21)24(25)27-22/h2-7,13,17H,8-12,14-16H2,1H3,(H2,25,27)
InChIKeyJAAZMFLAXXMDNB-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.91
Rot. Bonds10

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

2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 20770653) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID20770653
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOCCOc1ccc(N2CCN(CCSc3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1
InChIInChI=1S/C24H29N7O3S/c1-32-14-15-33-19-6-4-18(5-7-19)30-10-8-29(9-11-30)12-16-35-22-17-21-26-23(20-3-2-13-34-20)28-31(21)24(25)27-22/h2-7,13,17H,8-12,14-16H2,1H3,(H2,25,27)
InChIKeyJAAZMFLAXXMDNB-UHFFFAOYSA-N
XLogP2.91
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 20770653) is 2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1ccc(N2CCN(CCSc3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1.
What is the InChIKey of 2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is JAAZMFLAXXMDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-32-14-15-33-19-6-4-18(5-7-19)30-10-8-29(9-11-30)12-16-35-22-17-21-26-23(20-3-2-13-34-20)28-31(21)24(25)27-22/h2-7,13,17H,8-12,14-16H2,1H3,(H2,25,27).
What are the key properties of 2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 495.61 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 20770653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).