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

C19H17N7S — CID 11360865

IUPAC2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCCn2cccn2)n1)c1nc2ccccc2s1
InChIInChI=1S/C19H17N7S/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/h1-2,4-7,9-10,12,14H,3,8,11H2,(H,21,22,25)
InChIKeyHHPADGYFHUJULV-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.44
Rot. Bonds7

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-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 11360865) has the molecular formula C19H17N7S and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile
PubChem CID11360865
Molecular FormulaC19H17N7S
Molecular Weight375.46 g/mol
Exact Mass375.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCCn2cccn2)n1)c1nc2ccccc2s1
InChIInChI=1S/C19H17N7S/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/h1-2,4-7,9-10,12,14H,3,8,11H2,(H,21,22,25)
InChIKeyHHPADGYFHUJULV-UHFFFAOYSA-N
XLogP3.44
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]acetonitrile
CID 10268201
2-(1,3-benzothiazol-2-yl)-2-[2-[[2-methyl-3-(methylamino)propyl]amino]pyrimidin-4-yl]acetonitrile
CID 11462309
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708583
2-(1,3-benzothiazol-2-yl)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)acetonitrile
CID 157075194
2-(1,3-benzothiazol-2-yl)-2-[2-[2-(2-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile
CID 158301231
2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile
CID 160769411
2-(1,3-benzothiazol-2-yl)-2-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]acetonitrile
CID 11485166
2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 11749911
tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 69311078
2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 160635054
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793

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?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile (CID 11360865) is 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)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?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(NCCCn2cccn2)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is HHPADGYFHUJULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7S/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/h1-2,4-7,9-10,12,14H,3,8,11H2,(H,21,22,25).
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-(3-pyrazol-1-ylpropylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 375.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 11360865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).