2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile

C36H31N15S2 — CID 157155715

IUPAC2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCCn2cccn2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(NCCn2cncn2)n1)c1nc2ccccc2s1
InChIInChI=1S/C19H17N7S.C17H14N8S/c20-13-14(18-24-16-5-1-2-6-17(16)27-18)15-7-10-22-19(25-15)21-8-3-11-26-12-4-9-23-26;18-9-12(16-23-14-3-1-2-4-15(14)26-16)13-5-6-20-17(24-13)21-7-8-25-11-19-10-22-25/h1-2,4-7,9-10,12,14H,3,8,11H2,(H,21,22,25);1-6,10-12H,7-8H2,(H,20,21,24)
InChIKeyALTXYPWVSUBMEZ-UHFFFAOYSA-N
MW737.88 g/mol
LogP5.89
Rot. Bonds13

About 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 157155715) has the molecular formula C36H31N15S2 and a molecular weight of 737.88 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile
PubChem CID157155715
Molecular FormulaC36H31N15S2
Molecular Weight737.88 g/mol
Exact Mass737.23
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCCn2cccn2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(NCCn2cncn2)n1)c1nc2ccccc2s1
InChIInChI=1S/C19H17N7S.C17H14N8S/c20-13-14(18-24-16-5-1-2-6-17(16)27-18)15-7-10-22-19(25-15)21-8-3-11-26-12-4-9-23-26;18-9-12(16-23-14-3-1-2-4-15(14)26-16)13-5-6-20-17(24-13)21-7-8-25-11-19-10-22-25/h1-2,4-7,9-10,12,14H,3,8,11H2,(H,21,22,25);1-6,10-12H,7-8H2,(H,20,21,24)
InChIKeyALTXYPWVSUBMEZ-UHFFFAOYSA-N
XLogP5.89
TPSA197.51 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.88
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile (CID 157155715) is 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(NCCCn2cccn2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(NCCn2cncn2)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is ALTXYPWVSUBMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7S.C17H14N8S/c20-13-14(18-24-16-5-1-2-6-17(16)27-18)15-7-10-22-19(25-15)21-8-3-11-26-12-4-9-23-26;18-9-12(16-23-14-3-1-2-4-15(14)26-16)13-5-6-20-17(24-13)21-7-8-25-11-19-10-22-25/h1-2,4-7,9-10,12,14H,3,8,11H2,(H,21,22,25);1-6,10-12H,7-8H2,(H,20,21,24).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 737.88 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1,2,4-triazol-1-yl)ethylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 157155715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).