3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

C26H23N7OS — CID 44586215

IUPAC3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCN(CCc1ccccn1)C(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C26H23N7OS/c1-33(14-11-19-6-2-3-12-27-19)25(34)18-5-4-7-20(15-18)31-26-28-13-10-24(32-26)30-21-8-9-22-23(16-21)35-17-29-22/h2-10,12-13,15-17H,11,14H2,1H3,(H2,28,30,31,32)
InChIKeyGWIHJVHADYNZDE-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.28
Rot. Bonds8

About 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 44586215) has the molecular formula C26H23N7OS and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID44586215
Molecular FormulaC26H23N7OS
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCN(CCc1ccccn1)C(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C26H23N7OS/c1-33(14-11-19-6-2-3-12-27-19)25(34)18-5-4-7-20(15-18)31-26-28-13-10-24(32-26)30-21-8-9-22-23(16-21)35-17-29-22/h2-10,12-13,15-17H,11,14H2,1H3,(H2,28,30,31,32)
InChIKeyGWIHJVHADYNZDE-UHFFFAOYSA-N
XLogP5.28
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (CID 44586215) is 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is CN(CCc1ccccn1)C(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1.
What is the InChIKey of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is GWIHJVHADYNZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7OS/c1-33(14-11-19-6-2-3-12-27-19)25(34)18-5-4-7-20(15-18)31-26-28-13-10-24(32-26)30-21-8-9-22-23(16-21)35-17-29-22/h2-10,12-13,15-17H,11,14H2,1H3,(H2,28,30,31,32).
What are the key properties of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 481.59 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 44586215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).