4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile

C22H22Cl2N10OS — CID 59312967

IUPAC4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(CN4CCOCC4)nn23)nc1N
InChIInChI=1S/C22H22Cl2N10OS/c23-13-1-2-14(15(24)9-13)16-10-19-30-18(12-33-5-7-35-8-6-33)32-34(19)21(29-16)27-3-4-28-22-31-20(26)17(11-25)36-22/h1-2,9-10H,3-8,12,26H2,(H,27,29)(H,28,31)
InChIKeyMYBHFPMNMSENAS-UHFFFAOYSA-N
MW545.46 g/mol
LogP3.36
Rot. Bonds8

About 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile

4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 59312967) has the molecular formula C22H22Cl2N10OS and a molecular weight of 545.46 g/mol. Its IUPAC name is 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile
PubChem CID59312967
Molecular FormulaC22H22Cl2N10OS
Molecular Weight545.46 g/mol
Exact Mass544.11
IUPAC Name4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(CN4CCOCC4)nn23)nc1N
InChIInChI=1S/C22H22Cl2N10OS/c23-13-1-2-14(15(24)9-13)16-10-19-30-18(12-33-5-7-35-8-6-33)32-34(19)21(29-16)27-3-4-28-22-31-20(26)17(11-25)36-22/h1-2,9-10H,3-8,12,26H2,(H,27,29)(H,28,31)
InChIKeyMYBHFPMNMSENAS-UHFFFAOYSA-N
XLogP3.36
TPSA142.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile (CID 59312967) is 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile is N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(CN4CCOCC4)nn23)nc1N.
What is the InChIKey of 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is MYBHFPMNMSENAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N10OS/c23-13-1-2-14(15(24)9-13)16-10-19-30-18(12-33-5-7-35-8-6-33)32-34(19)21(29-16)27-3-4-28-22-31-20(26)17(11-25)36-22/h1-2,9-10H,3-8,12,26H2,(H,27,29)(H,28,31).
What are the key properties of 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile?
4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 545.46 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 59312967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).