N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine

C114H107FN36O8S5 — CID 159159411

About N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine

N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 159159411) has the molecular formula C114H107FN36O8S5 and a molecular weight of 2288.69 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 159159411
• Molecular Formula: C114H107FN36O8S5
• Molecular Weight: 2288.69 g/mol
• Exact Mass: 2286.77
• IUPAC Name: N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine
• SMILES: CCc1ncsc1Nc1cc(-c2cccc(C)c2)nc(Oc2ccc3ncsc3c2)n1.CN(C)Cc1cc(Nc2nnco2)nc(-c2cccc3ccccc23)n1.CN1CCN(c2cc(Nc3cncs3)nc(Cc3ccc4ncsc4c3)n2)CC1.COC(=O)c1cc(Nc2nnco2)nc(Oc2ccc3[nH]ncc3c2)n1.COCc1ncoc1Nc1nc(CCc2cccc(F)c2)nc(C)c1C.Cn1ncc2ccc(-c3nc4c(c(Nc5nncs5)n3)CCCC4)cc21
• InChI: InChI=1S/C23H19N5OS2.C20H21N7S2.C19H21FN4O2.C19H18N6O.C18H17N7S.C15H11N7O4/c1-3-17-22(31-13-24-17)27-21-11-19(15-6-4-5-14(2)9-15)26-23(28-21)29-16-7-8-18-20(10-16)30-12-25-18;1-26-4-6-27(7-5-26)19-10-18(25-20-11-21-12-29-20)23-17(24-19)9-14-2-3-15-16(8-14)28-13-22-15;1-12-13(2)22-17(8-7-14-5-4-6-15(20)9-14)23-18(12)24-19-16(10-25-3)21-11-26-19;1-25(2)11-14-10-17(23-19-24-20-12-26-19)22-18(21-14)16-9-5-7-13-6-3-4-8-15(13)16;1-25-15-8-11(6-7-12(15)9-20-25)16-21-14-5-3-2-4-13(14)17(22-16)23-18-24-19-10-26-18;1-24-13(23)11-5-12(20-15-22-17-7-25-15)19-14(18-11)26-9-2-3-10-8(4-9)6-16-21-10/h4-13H,3H2,1-2H3,(H,26,27,28);2-3,8,10-13H,4-7,9H2,1H3,(H,23,24,25);4-6,9,11H,7-8,10H2,1-3H3,(H,22,23,24);3-10,12H,11H2,1-2H3,(H,21,22,23,24);6-10H,2-5H2,1H3,(H,21,22,23,24);2-7H,1H3,(H,16,21)(H,18,19,20,22)
• InChIKey: KKHOWTDBTIKPPI-UHFFFAOYSA-N
• XLogP: 23.19
• TPSA: 518.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 48
• Rotatable Bonds: 31
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2288.69
LogP ≤ 5	23.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine (CID 159159411) is N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine is CCc1ncsc1Nc1cc(-c2cccc(C)c2)nc(Oc2ccc3ncsc3c2)n1.CN(C)Cc1cc(Nc2nnco2)nc(-c2cccc3ccccc23)n1.CN1CCN(c2cc(Nc3cncs3)nc(Cc3ccc4ncsc4c3)n2)CC1.COC(=O)c1cc(Nc2nnco2)nc(Oc2ccc3[nH]ncc3c2)n1.COCc1ncoc1Nc1nc(CCc2cccc(F)c2)nc(C)c1C.Cn1ncc2ccc(-c3nc4c(c(Nc5nncs5)n3)CCCC4)cc21.

What is the InChIKey of N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine?

The InChIKey is KKHOWTDBTIKPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS2.C20H21N7S2.C19H21FN4O2.C19H18N6O.C18H17N7S.C15H11N7O4/c1-3-17-22(31-13-24-17)27-21-11-19(15-6-4-5-14(2)9-15)26-23(28-21)29-16-7-8-18-20(10-16)30-12-25-18;1-26-4-6-27(7-5-26)19-10-18(25-20-11-21-12-29-20)23-17(24-19)9-14-2-3-15-16(8-14)28-13-22-15;1-12-13(2)22-17(8-7-14-5-4-6-15(20)9-14)23-18(12)24-19-16(10-25-3)21-11-26-19;1-25(2)11-14-10-17(23-19-24-20-12-26-19)22-18(21-14)16-9-5-7-13-6-3-4-8-15(13)16;1-25-15-8-11(6-7-12(15)9-20-25)16-21-14-5-3-2-4-13(14)17(22-16)23-18-24-19-10-26-18;1-24-13(23)11-5-12(20-15-22-17-7-25-15)19-14(18-11)26-9-2-3-10-8(4-9)6-16-21-10/h4-13H,3H2,1-2H3,(H,26,27,28);2-3,8,10-13H,4-7,9H2,1H3,(H,23,24,25);4-6,9,11H,7-8,10H2,1-3H3,(H,22,23,24);3-10,12H,11H2,1-2H3,(H,21,22,23,24);6-10H,2-5H2,1H3,(H,21,22,23,24);2-7H,1H3,(H,16,21)(H,18,19,20,22).

What are the key properties of N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine?

N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 2288.69 g/mol, XLogP of 23.19, 31 rotatable bonds, 7 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzothiazol-6-ylmethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-5-amine;N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]-4-ethyl-1,3-thiazol-5-amine;N-[6-[(dimethylamino)methyl]-2-naphthalen-1-ylpyrimidin-4-yl]-1,3,4-oxadiazol-2-amine;N-[2-[2-(3-fluorophenyl)ethyl]-5,6-dimethylpyrimidin-4-yl]-4-(methoxymethyl)-1,3-oxazol-5-amine;methyl 2-(1H-indazol-5-yloxy)-6-(1,3,4-oxadiazol-2-ylamino)pyrimidine-4-carboxylate;N-[2-(1-methylindazol-6-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 159159411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).