2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile

C18H13N7S — CID 67062274

IUPAC2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NC2Cc3cnc2[nH]3)n1)c1nc2ccccc2s1
InChIInChI=1S/C18H13N7S/c19-8-11(17-23-13-3-1-2-4-15(13)26-17)12-5-6-20-18(24-12)25-14-7-10-9-21-16(14)22-10/h1-6,9,11,14H,7H2,(H,21,22)(H,20,24,25)
InChIKeyKORISVSXBGATCA-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.17
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 67062274) has the molecular formula C18H13N7S and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile
PubChem CID67062274
Molecular FormulaC18H13N7S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NC2Cc3cnc2[nH]3)n1)c1nc2ccccc2s1
InChIInChI=1S/C18H13N7S/c19-8-11(17-23-13-3-1-2-4-15(13)26-17)12-5-6-20-18(24-12)25-14-7-10-9-21-16(14)22-10/h1-6,9,11,14H,7H2,(H,21,22)(H,20,24,25)
InChIKeyKORISVSXBGATCA-UHFFFAOYSA-N
XLogP3.17
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile (CID 67062274) is 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(NC2Cc3cnc2[nH]3)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is KORISVSXBGATCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7S/c19-8-11(17-23-13-3-1-2-4-15(13)26-17)12-5-6-20-18(24-12)25-14-7-10-9-21-16(14)22-10/h1-6,9,11,14H,7H2,(H,21,22)(H,20,24,25).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 359.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[2-(2,7-diazabicyclo[2.2.1]hepta-1,3-dien-6-ylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 67062274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).