3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide

C24H27N7OS — CID 44778739

IUPAC3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide
SMILESCN(C)CCCN(C)C(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C24H27N7OS/c1-30(2)12-5-13-31(3)23(32)17-6-4-7-18(14-17)28-24-25-11-10-22(29-24)27-19-8-9-20-21(15-19)33-16-26-20/h4,6-11,14-16H,5,12-13H2,1-3H3,(H2,25,27,28,29)
InChIKeyDLESROVLUJYGPN-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.60
Rot. Bonds9

About 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide

3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide (PubChem CID 44778739) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide
PubChem CID44778739
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide
SMILESCN(C)CCCN(C)C(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C24H27N7OS/c1-30(2)12-5-13-31(3)23(32)17-6-4-7-18(14-17)28-24-25-11-10-22(29-24)27-19-8-9-20-21(15-19)33-16-26-20/h4,6-11,14-16H,5,12-13H2,1-3H3,(H2,25,27,28,29)
InChIKeyDLESROVLUJYGPN-UHFFFAOYSA-N
XLogP4.60
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide with MolForge

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Related Compounds

6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155396
[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
N-(6-acetamido-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 958632
N-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 25138104
6-[(1,3-Benzothiazol-6-Yl)amino]-4-{[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]amino}-N-Methylpyridine-3-Carboxamide
CID 131704459
N-[4-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91899090
6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
CID 156013713
2-Amino-benzothiazole-6-carboxylic acid (3-methyl-pyridin-2-yl)-amide
CID 652148
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
CID 1258198
N-methyl-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)benzamide
CID 11530187
4-fluoro-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)-N-(pyridin-2-ylmethyl)benzamide
CID 11662019
N-benzyl-4-fluoro-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)benzamide
CID 11711734

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide (CID 44778739) is 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide is CN(C)CCCN(C)C(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1.
What is the InChIKey of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide?
The InChIKey is DLESROVLUJYGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-30(2)12-5-13-31(3)23(32)17-6-4-7-18(14-17)28-24-25-11-10-22(29-24)27-19-8-9-20-21(15-19)33-16-26-20/h4,6-11,14-16H,5,12-13H2,1-3H3,(H2,25,27,28,29).
What are the key properties of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide?
3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)propyl]-N-methylbenzamide has a molecular weight of 461.60 g/mol, XLogP of 4.60, 9 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-[3-(dimethylamino)propyl]-N-methylbenzamide is sourced from PubChem (CID 44778739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).