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

C25H29N7OS — CID 44586604

IUPAC3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
SMILESCN(C)CC(C)(C)CNC(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C25H29N7OS/c1-25(2,15-32(3)4)14-27-23(33)17-6-5-7-18(12-17)30-24-26-11-10-22(31-24)29-19-8-9-20-21(13-19)34-16-28-20/h5-13,16H,14-15H2,1-4H3,(H,27,33)(H2,26,29,30,31)
InChIKeyKHSVPMNKKAXDNW-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.89
Rot. Bonds9

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

3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide (PubChem CID 44586604) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
PubChem CID44586604
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
SMILESCN(C)CC(C)(C)CNC(=O)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C25H29N7OS/c1-25(2,15-32(3)4)14-27-23(33)17-6-5-7-18(12-17)30-24-26-11-10-22(31-24)29-19-8-9-20-21(13-19)34-16-28-20/h5-13,16H,14-15H2,1-4H3,(H,27,33)(H2,26,29,30,31)
InChIKeyKHSVPMNKKAXDNW-UHFFFAOYSA-N
XLogP4.89
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.89
H-Bond Donors ≤ 53
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-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide?
The IUPAC name of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide (CID 44586604) is 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide is CN(C)CC(C)(C)CNC(=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)-2,2-dimethylpropyl]benzamide?
The InChIKey is KHSVPMNKKAXDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-25(2,15-32(3)4)14-27-23(33)17-6-5-7-18(12-17)30-24-26-11-10-22(31-24)29-19-8-9-20-21(13-19)34-16-28-20/h5-13,16H,14-15H2,1-4H3,(H,27,33)(H2,26,29,30,31).
What are the key properties of 3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide?
3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide has a molecular weight of 475.62 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 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)-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 44586604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).