3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile

C28H33N9O2 — CID 23540117

IUPAC3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile
SMILESCOCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5cccc(C#N)c5)nn4c(N)n3)CC2)cc1
InChIInChI=1S/C28H33N9O2/c1-34(10-11-35-12-14-36(15-13-35)23-6-8-24(9-7-23)39-17-16-38-2)25-19-26-31-27(33-37(26)28(30)32-25)22-5-3-4-21(18-22)20-29/h3-9,18-19H,10-17H2,1-2H3,(H2,30,32)
InChIKeyCALAGWXXGJLXKE-UHFFFAOYSA-N
MW527.63 g/mol
LogP2.53
Rot. Bonds10

About 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile

3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile (PubChem CID 23540117) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile
PubChem CID23540117
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Name3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile
SMILESCOCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5cccc(C#N)c5)nn4c(N)n3)CC2)cc1
InChIInChI=1S/C28H33N9O2/c1-34(10-11-35-12-14-36(15-13-35)23-6-8-24(9-7-23)39-17-16-38-2)25-19-26-31-27(33-37(26)28(30)32-25)22-5-3-4-21(18-22)20-29/h3-9,18-19H,10-17H2,1-2H3,(H2,30,32)
InChIKeyCALAGWXXGJLXKE-UHFFFAOYSA-N
XLogP2.53
TPSA121.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 52.53
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 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile (CID 23540117) is 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile is COCCOc1ccc(N2CCN(CCN(C)c3cc4nc(-c5cccc(C#N)c5)nn4c(N)n3)CC2)cc1.
What is the InChIKey of 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile?
The InChIKey is CALAGWXXGJLXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-34(10-11-35-12-14-36(15-13-35)23-6-8-24(9-7-23)39-17-16-38-2)25-19-26-31-27(33-37(26)28(30)32-25)22-5-3-4-21(18-22)20-29/h3-9,18-19H,10-17H2,1-2H3,(H2,30,32).
What are the key properties of 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile?
3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile has a molecular weight of 527.63 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-7-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl-methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 23540117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).