4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide

C39H35F3N12O2S — CID 159335723

IUPAC4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCNc3ccc(C(F)(F)F)cn3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCCNc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C20H18N6OS.C19H17F3N6O/c21-18(27)14-7-5-13(6-8-14)15-9-10-22-19(25-15)23-11-12-24-20-26-16-3-1-2-4-17(16)28-20;20-19(21,22)14-5-6-16(27-11-14)24-9-10-26-18-25-8-7-15(28-18)12-1-3-13(4-2-12)17(23)29/h1-10H,11-12H2,(H2,21,27)(H,24,26)(H,22,23,25);1-8,11H,9-10H2,(H2,23,29)(H,24,27)(H,25,26,28)
InChIKeyLFMURHALGPHENF-UHFFFAOYSA-N
MW792.85 g/mol
LogP6.56
Rot. Bonds14

About 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide

4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide (PubChem CID 159335723) has the molecular formula C39H35F3N12O2S and a molecular weight of 792.85 g/mol. Its IUPAC name is 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide
PubChem CID159335723
Molecular FormulaC39H35F3N12O2S
Molecular Weight792.85 g/mol
Exact Mass792.27
IUPAC Name4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCNc3ccc(C(F)(F)F)cn3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCCNc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C20H18N6OS.C19H17F3N6O/c21-18(27)14-7-5-13(6-8-14)15-9-10-22-19(25-15)23-11-12-24-20-26-16-3-1-2-4-17(16)28-20;20-19(21,22)14-5-6-16(27-11-14)24-9-10-26-18-25-8-7-15(28-18)12-1-3-13(4-2-12)17(23)29/h1-10H,11-12H2,(H2,21,27)(H,24,26)(H,22,23,25);1-8,11H,9-10H2,(H2,23,29)(H,24,27)(H,25,26,28)
InChIKeyLFMURHALGPHENF-UHFFFAOYSA-N
XLogP6.56
TPSA211.64 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500792.85
LogP ≤ 56.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide with MolForge

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Related Compounds

[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
N-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 25138104
US20230303553, Example 51
CID 169073871
4-(pyrimidin-4-ylamino)-N-(4-(6-(trifluoromethyl)pyridin-2-yl)thiazol-2-yl)benzamide
CID 11503128
4-(pyrimidin-4-ylamino)-N-(4-(4-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 11633585
2-phenyl-6-piperazin-1-yl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 25265679
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyrazin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 44453717
2-[(4-methylpyridin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 44453739
N-(3-(6-(pyridin-4-yl)thieno[2,3-d]pyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46865419
N-(3-(6-(pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46885362
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide
CID 49839934
US20230303553, Example 23
CID 169073861

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide (CID 159335723) is 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide is NC(=O)c1ccc(-c2ccnc(NCCNc3ccc(C(F)(F)F)cn3)n2)cc1.NC(=O)c1ccc(-c2ccnc(NCCNc3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide?
The InChIKey is LFMURHALGPHENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS.C19H17F3N6O/c21-18(27)14-7-5-13(6-8-14)15-9-10-22-19(25-15)23-11-12-24-20-26-16-3-1-2-4-17(16)28-20;20-19(21,22)14-5-6-16(27-11-14)24-9-10-26-18-25-8-7-15(28-18)12-1-3-13(4-2-12)17(23)29/h1-10H,11-12H2,(H2,21,27)(H,24,26)(H,22,23,25);1-8,11H,9-10H2,(H2,23,29)(H,24,27)(H,25,26,28).
What are the key properties of 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide?
4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide has a molecular weight of 792.85 g/mol, XLogP of 6.56, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,3-benzothiazol-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;4-[2-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 159335723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).