6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine

C132H154BrN37O10S2 — CID 159425673

About 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine

6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 159425673) has the molecular formula C132H154BrN37O10S2 and a molecular weight of 2562.97 g/mol. Its IUPAC name is 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine
• PubChem CID: 159425673
• Molecular Formula: C132H154BrN37O10S2
• Molecular Weight: 2562.97 g/mol
• Exact Mass: 2560.13
• IUPAC Name: 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine
• SMILES: C.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.C=S(C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.CCCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1.CCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1.Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
• InChI: InChI=1S/C28H34N8O.C26H31N5O3.C25H26N4O3S.C21H25N5O2S.C16H16N8O.C15H18BrN7.CH4/c1-6-14-35-26(37)22-19-29-27(30-20-10-12-21(13-11-20)34-17-15-33(5)16-18-34)32-25(22)36(35)24-9-7-8-23(31-24)28(2,3)4;1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20;1-4-5-17-6-8-18(9-7-17)21-14-23(32-29-21)24-25(26)27-15-22(28-24)19-10-12-20(13-11-19)33(30,31)16(2)3;1-14-13-28-11-10-26(14)18-12-17(21(6-7-21)29(2,3)27)24-20(25-18)16-5-9-23-19-15(16)4-8-22-19;1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14;1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9;/h6-13,19H,1,14-18H2,2-5H3,(H,29,30,32);5-8,15-17,20H,4,9-14H2,1-3H3;6-16H,4-5H2,1-3H3,(H2,26,27);4-5,8-9,12,14H,2,6-7,10-11,13H2,1,3H3,(H,22,23);4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23);6-9,18H,2-5,17H2,1H3;1H4/t;;;14-,29?;;9-;/m...1.1./s1
• InChIKey: LQHXDJBVIAWORQ-GKWMTKTRSA-N
• XLogP: 19.34
• TPSA: 553.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 29
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2562.97
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine?

The IUPAC name of 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine (CID 159425673) is 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine.

What is the SMILES notation for 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine?

The canonical SMILES for 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine is C.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.C=S(C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.CCCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1.CCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1.Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1.

What is the InChIKey of 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine?

The InChIKey is LQHXDJBVIAWORQ-GKWMTKTRSA-N. The full InChI is InChI=1S/C28H34N8O.C26H31N5O3.C25H26N4O3S.C21H25N5O2S.C16H16N8O.C15H18BrN7.CH4/c1-6-14-35-26(37)22-19-29-27(30-20-10-12-21(13-11-20)34-17-15-33(5)16-18-34)32-25(22)36(35)24-9-7-8-23(31-24)28(2,3)4;1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20;1-4-5-17-6-8-18(9-7-17)21-14-23(32-29-21)24-25(26)27-15-22(28-24)19-10-12-20(13-11-19)33(30,31)16(2)3;1-14-13-28-11-10-26(14)18-12-17(21(6-7-21)29(2,3)27)24-20(25-18)16-5-9-23-19-15(16)4-8-22-19;1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14;1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9;/h6-13,19H,1,14-18H2,2-5H3,(H,29,30,32);5-8,15-17,20H,4,9-14H2,1-3H3;6-16H,4-5H2,1-3H3,(H2,26,27);4-5,8-9,12,14H,2,6-7,10-11,13H2,1,3H3,(H,22,23);4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23);6-9,18H,2-5,17H2,1H3;1H4/t;;;14-,29?;;9-;/m...1.1./s1.

What are the key properties of 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine?

6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 2562.97 g/mol, XLogP of 19.34, 29 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;1-(6-tert-butyl-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one;5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;methane;methyl-methylidene-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane;5-(4-propan-2-ylsulfonylphenyl)-3-[3-(4-propylphenyl)-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 159425673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).