4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane

C138H202BrN31O14S4 — CID 159531375

About 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane

4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 159531375) has the molecular formula C138H202BrN31O14S4 and a molecular weight of 2727.51 g/mol. Its IUPAC name is 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 159531375
• Molecular Formula: C138H202BrN31O14S4
• Molecular Weight: 2727.51 g/mol
• Exact Mass: 2724.41
• IUPAC Name: 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(C)C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)OC(=O)C=C.CC(C)c1ccc2[nH]ncc2c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCCCC2)C1.CC(C)c1ccc2c(cnn2C2CCCCO2)c1Br.CC(C)c1ccc2c(cnn2C2CCCCO2)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.S.S.S.S
• InChI: InChI=1S/C37H54N8O4.C30H40N8O2.C28H39N7O.C22H36N6O3.C15H19BrN2O.C6H6O3.4H2S/c1-25(2)27-12-13-31-29(22-38-45(31)32-11-7-8-21-47-32)33(27)44-16-14-28-30(23-44)39-35(48-24-26-10-9-15-41(26)6)40-34(28)42-17-19-43(20-18-42)36(46)49-37(3,4)5;1-5-27(39)36-13-15-37(16-14-36)29-23-10-12-38(28-22(20(2)3)8-9-25-24(28)17-31-34-25)18-26(23)32-30(33-29)40-19-21-7-6-11-35(21)4;1-19(2)21-9-10-24-23(16-29-32-24)26(21)35-15-11-22-25(17-35)30-28(36-18-20-8-7-12-33(20)3)31-27(22)34-13-5-4-6-14-34;1-22(2,3)31-21(29)28-12-10-27(11-13-28)19-17-7-8-23-14-18(17)24-20(25-19)30-15-16-6-5-9-26(16)4;1-10(2)11-6-7-13-12(15(11)16)9-17-18(13)14-5-3-4-8-19-14;1-3-5(7)9-6(8)4-2;;;;/h12-13,22,25-26,32H,7-11,14-21,23-24H2,1-6H3;5,8-9,17,20-21H,1,6-7,10-16,18-19H2,2-4H3,(H,31,34);9-10,16,19-20H,4-8,11-15,17-18H2,1-3H3,(H,29,32);16,23H,5-15H2,1-4H3;6-7,9-10,14H,3-5,8H2,1-2H3;3-4H,1-2H2;4*1H2/t26-,32?;21-;20-;16-;;;;;;/m0000....../s1
• InChIKey: MDARAOXFPIKSBT-WBNKUAAQSA-N
• XLogP: 20.74
• TPSA: 421.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2727.51
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane (CID 159531375) is 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(C)C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)OC(=O)C=C.CC(C)c1ccc2[nH]ncc2c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCCCC2)C1.CC(C)c1ccc2c(cnn2C2CCCCO2)c1Br.CC(C)c1ccc2c(cnn2C2CCCCO2)c1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.S.S.S.S.

What is the InChIKey of 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is MDARAOXFPIKSBT-WBNKUAAQSA-N. The full InChI is InChI=1S/C37H54N8O4.C30H40N8O2.C28H39N7O.C22H36N6O3.C15H19BrN2O.C6H6O3.4H2S/c1-25(2)27-12-13-31-29(22-38-45(31)32-11-7-8-21-47-32)33(27)44-16-14-28-30(23-44)39-35(48-24-26-10-9-15-41(26)6)40-34(28)42-17-19-43(20-18-42)36(46)49-37(3,4)5;1-5-27(39)36-13-15-37(16-14-36)29-23-10-12-38(28-22(20(2)3)8-9-25-24(28)17-31-34-25)18-26(23)32-30(33-29)40-19-21-7-6-11-35(21)4;1-19(2)21-9-10-24-23(16-29-32-24)26(21)35-15-11-22-25(17-35)30-28(36-18-20-8-7-12-33(20)3)31-27(22)34-13-5-4-6-14-34;1-22(2,3)31-21(29)28-12-10-27(11-13-28)19-17-7-8-23-14-18(17)24-20(25-19)30-15-16-6-5-9-26(16)4;1-10(2)11-6-7-13-12(15(11)16)9-17-18(13)14-5-3-4-8-19-14;1-3-5(7)9-6(8)4-2;;;;/h12-13,22,25-26,32H,7-11,14-21,23-24H2,1-6H3;5,8-9,17,20-21H,1,6-7,10-16,18-19H2,2-4H3,(H,31,34);9-10,16,19-20H,4-8,11-15,17-18H2,1-3H3,(H,29,32);16,23H,5-15H2,1-4H3;6-7,9-10,14H,3-5,8H2,1-2H3;3-4H,1-2H2;4*1H2/t26-,32?;21-;20-;16-;;;;;;/m0000....../s1.

What are the key properties of 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2727.51 g/mol, XLogP of 20.74, 28 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(oxan-2-yl)-5-propan-2-ylindazole;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[1-(oxan-2-yl)-5-propan-2-ylindazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 159531375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).