4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane

C123H122F2N22O9S2 — CID 161360564

About 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane

4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane (PubChem CID 161360564) has the molecular formula C123H122F2N22O9S2 and a molecular weight of 2154.60 g/mol. Its IUPAC name is 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane.

Molecular Properties

• Compound Name: 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane
• PubChem CID: 161360564
• Molecular Formula: C123H122F2N22O9S2
• Molecular Weight: 2154.60 g/mol
• Exact Mass: 2152.92
• IUPAC Name: 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane
• SMILES: CCCOC(=O)C1CN2CCC(Cc3c1[nH]c1ccc(OC)cc31)C2.CCOc1ccc(Nc2cc(N[C@H]3CCCNC3)nc3ccnn23)cc1.C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1.Cc1nc2c(c(N)c1C#N)Cc1ccc(OCCN3CCCC3)cc1O2.Cc1ncc2[nH]cc(-c3ccc4cn[nH]c4c3-c3cc4ccccc4s3)c2n1.O=C1CCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21.S
• InChI: InChI=1S/C23H18FN3O2.C22H15N5S.C20H22N4O2.C20H26N2O3.C19H15FN2O.C19H24N6O.H2S/c1-14(15-7-3-2-4-8-15)26-20-21(23(29)22(20)28)27-16-11-12-25-19(13-16)17-9-5-6-10-18(17)24;1-12-23-11-17-22(26-12)16(10-24-17)15-7-6-14-9-25-27-21(14)20(15)19-8-13-4-2-3-5-18(13)28-19;1-13-17(12-21)19(22)16-10-14-4-5-15(11-18(14)26-20(16)23-13)25-9-8-24-6-2-3-7-24;1-3-8-25-20(23)17-12-22-7-6-13(11-22)9-16-15-10-14(24-2)4-5-18(15)21-19(16)17;20-15-5-2-1-4-13(15)18-10-12(8-9-21-18)17-11-14-16(22-17)6-3-7-19(14)23;1-2-26-16-7-5-14(6-8-16)23-19-12-17(22-15-4-3-10-20-13-15)24-18-9-11-21-25(18)19;/h2-14,26H,1H3,(H,25,27);2-11,24H,1H3,(H,25,27);4-5,11H,2-3,6-10H2,1H3,(H2,22,23);4-5,10,13,17,21H,3,6-9,11-12H2,1-2H3;1-2,4-5,8-11,22H,3,6-7H2;5-9,11-12,15,20,23H,2-4,10,13H2,1H3,(H,22,24);1H2/t14-;;;;;15-;/m1....0./s1
• InChIKey: VPCPBVVTWHRQAE-UESAEFBOSA-N
• XLogP: 23.75
• TPSA: 401.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2154.60
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane?

The IUPAC name of 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane (CID 161360564) is 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane.

What is the SMILES notation for 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane?

The canonical SMILES for 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane is CCCOC(=O)C1CN2CCC(Cc3c1[nH]c1ccc(OC)cc31)C2.CCOc1ccc(Nc2cc(N[C@H]3CCCNC3)nc3ccnn23)cc1.C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1.Cc1nc2c(c(N)c1C#N)Cc1ccc(OCCN3CCCC3)cc1O2.Cc1ncc2[nH]cc(-c3ccc4cn[nH]c4c3-c3cc4ccccc4s3)c2n1.O=C1CCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21.S.

What is the InChIKey of 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane?

The InChIKey is VPCPBVVTWHRQAE-UESAEFBOSA-N. The full InChI is InChI=1S/C23H18FN3O2.C22H15N5S.C20H22N4O2.C20H26N2O3.C19H15FN2O.C19H24N6O.H2S/c1-14(15-7-3-2-4-8-15)26-20-21(23(29)22(20)28)27-16-11-12-25-19(13-16)17-9-5-6-10-18(17)24;1-12-23-11-17-22(26-12)16(10-24-17)15-7-6-14-9-25-27-21(14)20(15)19-8-13-4-2-3-5-18(13)28-19;1-13-17(12-21)19(22)16-10-14-4-5-15(11-18(14)26-20(16)23-13)25-9-8-24-6-2-3-7-24;1-3-8-25-20(23)17-12-22-7-6-13(11-22)9-16-15-10-14(24-2)4-5-18(15)21-19(16)17;20-15-5-2-1-4-13(15)18-10-12(8-9-21-18)17-11-14-16(22-17)6-3-7-19(14)23;1-2-26-16-7-5-14(6-8-16)23-19-12-17(22-15-4-3-10-20-13-15)24-18-9-11-21-25(18)19;/h2-14,26H,1H3,(H,25,27);2-11,24H,1H3,(H,25,27);4-5,11H,2-3,6-10H2,1H3,(H2,22,23);4-5,10,13,17,21H,3,6-9,11-12H2,1-2H3;1-2,4-5,8-11,22H,3,6-7H2;5-9,11-12,15,20,23H,2-4,10,13H2,1H3,(H,22,24);1H2/t14-;;;;;15-;/m1....0./s1.

What are the key properties of 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane?

4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane has a molecular weight of 2154.60 g/mol, XLogP of 23.75, 24 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-methyl-8-(2-pyrrolidin-1-ylethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;7-[7-(1-benzothiophen-2-yl)-1H-indazol-6-yl]-2-methyl-5H-pyrrolo[3,2-d]pyrimidine;7-N-(4-ethoxyphenyl)-5-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-[[2-(2-fluorophenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione;2-[2-(2-fluorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydroindol-4-one;propyl 6-methoxy-10,14-diazatetracyclo[12.2.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraene-12-carboxylate;sulfane is sourced from PubChem (CID 161360564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).