N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine

C59H56FN17O2S2 — CID 157338141

About N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine

N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine (PubChem CID 157338141) has the molecular formula C59H56FN17O2S2 and a molecular weight of 1118.35 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine
• PubChem CID: 157338141
• Molecular Formula: C59H56FN17O2S2
• Molecular Weight: 1118.35 g/mol
• Exact Mass: 1117.42
• IUPAC Name: N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine
• SMILES: CCc1cnn(Nc2cc(CN(C)C)nc(-c3cccs3)n2)c1.Cc1cc(Nn2cc(C3CC3)cn2)nc(OCc2cccc(F)c2)n1.Cc1cccc(-c2cc(Nn3ncc4ccccc43)nc(Oc3ccc4ncsc4c3)n2)c1
• InChI: InChI=1S/C25H18N6OS.C18H18FN5O.C16H20N6S/c1-16-5-4-7-17(11-16)21-13-24(30-31-22-8-3-2-6-18(22)14-27-31)29-25(28-21)32-19-9-10-20-23(12-19)33-15-26-20;1-12-7-17(23-24-10-15(9-20-24)14-5-6-14)22-18(21-12)25-11-13-3-2-4-16(19)8-13;1-4-12-9-17-22(10-12)20-15-8-13(11-21(2)3)18-16(19-15)14-6-5-7-23-14/h2-15H,1H3,(H,28,29,30);2-4,7-10,14H,5-6,11H2,1H3,(H,21,22,23);5-10H,4,11H2,1-3H3,(H,18,19,20)
• InChIKey: BGBSTURAIXTHCM-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 201.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.35
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine?

The IUPAC name of N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine (CID 157338141) is N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine.

What is the SMILES notation for N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine?

The canonical SMILES for N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine is CCc1cnn(Nc2cc(CN(C)C)nc(-c3cccs3)n2)c1.Cc1cc(Nn2cc(C3CC3)cn2)nc(OCc2cccc(F)c2)n1.Cc1cccc(-c2cc(Nn3ncc4ccccc43)nc(Oc3ccc4ncsc4c3)n2)c1.

What is the InChIKey of N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine?

The InChIKey is BGBSTURAIXTHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6OS.C18H18FN5O.C16H20N6S/c1-16-5-4-7-17(11-16)21-13-24(30-31-22-8-3-2-6-18(22)14-27-31)29-25(28-21)32-19-9-10-20-23(12-19)33-15-26-20;1-12-7-17(23-24-10-15(9-20-24)14-5-6-14)22-18(21-12)25-11-13-3-2-4-16(19)8-13;1-4-12-9-17-22(10-12)20-15-8-13(11-21(2)3)18-16(19-15)14-6-5-7-23-14/h2-15H,1H3,(H,28,29,30);2-4,7-10,14H,5-6,11H2,1H3,(H,21,22,23);5-10H,4,11H2,1-3H3,(H,18,19,20).

What are the key properties of N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine?

N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine has a molecular weight of 1118.35 g/mol, XLogP of 12.43, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine;N-(4-cyclopropylpyrazol-1-yl)-2-[(3-fluorophenyl)methoxy]-6-methylpyrimidin-4-amine;6-[(dimethylamino)methyl]-N-(4-ethylpyrazol-1-yl)-2-thiophen-2-ylpyrimidin-4-amine is sourced from PubChem (CID 157338141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).