2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C114H127ClN34O9S6 — CID 159604390

About 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 159604390) has the molecular formula C114H127ClN34O9S6 and a molecular weight of 2345.35 g/mol. Its IUPAC name is 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
• PubChem CID: 159604390
• Molecular Formula: C114H127ClN34O9S6
• Molecular Weight: 2345.35 g/mol
• Exact Mass: 2342.85
• IUPAC Name: 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
• SMILES: CCOCCNc1nc(Sc2cccnc2)nc2[nH]c(CC)c(C=O)c12.CCc1[nH]c2nc(Sc3cccnc3)nc(N(C)CCc3ccccn3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(N3CCN(C(C)C)CC3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(N3CCN(CC(=O)N(C)C)CC3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NC[C@H](C)O)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3N)nc(Cl)c2c1C=O
• InChI: InChI=1S/C22H27N7O2S.C22H22N6OS.C21H26N6OS.C18H21N5O2S.C17H19N5O2S.C14H12ClN5OS/c1-4-17-16(14-30)19-20(24-17)25-22(32-15-6-5-7-23-12-15)26-21(19)29-10-8-28(9-11-29)13-18(31)27(2)3;1-3-18-17(14-29)19-20(25-18)26-22(30-16-8-6-10-23-13-16)27-21(19)28(2)12-9-15-7-4-5-11-24-15;1-4-17-16(13-28)18-19(23-17)24-21(29-15-6-5-7-22-12-15)25-20(18)27-10-8-26(9-11-27)14(2)3;1-3-14-13(11-24)15-16(20-8-9-25-4-2)22-18(23-17(15)21-14)26-12-6-5-7-19-10-12;1-3-13-12(9-23)14-15(19-7-10(2)24)21-17(22-16(14)20-13)25-11-5-4-6-18-8-11;1-2-8-7(6-21)10-11(15)19-14(20-13(10)18-8)22-9-4-3-5-17-12(9)16/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,24,25,26);4-8,10-11,13-14H,3,9,12H2,1-2H3,(H,25,26,27);5-7,12-14H,4,8-11H2,1-3H3,(H,23,24,25);5-7,10-11H,3-4,8-9H2,1-2H3,(H2,20,21,22,23);4-6,8-10,24H,3,7H2,1-2H3,(H2,19,20,21,22);3-6H,2H2,1H3,(H2,16,17)(H,18,19,20)/t;;;;10-;/m....0./s1
• InChIKey: MLWVKLICQXTNDB-AASBAUKVSA-N
• XLogP: 18.57
• TPSA: 558.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 41
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.35
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

The IUPAC name of 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 159604390) is 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

What is the SMILES notation for 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

The canonical SMILES for 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is CCOCCNc1nc(Sc2cccnc2)nc2[nH]c(CC)c(C=O)c12.CCc1[nH]c2nc(Sc3cccnc3)nc(N(C)CCc3ccccn3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(N3CCN(C(C)C)CC3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(N3CCN(CC(=O)N(C)C)CC3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NC[C@H](C)O)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3N)nc(Cl)c2c1C=O.

What is the InChIKey of 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

The InChIKey is MLWVKLICQXTNDB-AASBAUKVSA-N. The full InChI is InChI=1S/C22H27N7O2S.C22H22N6OS.C21H26N6OS.C18H21N5O2S.C17H19N5O2S.C14H12ClN5OS/c1-4-17-16(14-30)19-20(24-17)25-22(32-15-6-5-7-23-12-15)26-21(19)29-10-8-28(9-11-29)13-18(31)27(2)3;1-3-18-17(14-29)19-20(25-18)26-22(30-16-8-6-10-23-13-16)27-21(19)28(2)12-9-15-7-4-5-11-24-15;1-4-17-16(13-28)18-19(23-17)24-21(29-15-6-5-7-22-12-15)25-20(18)27-10-8-26(9-11-27)14(2)3;1-3-14-13(11-24)15-16(20-8-9-25-4-2)22-18(23-17(15)21-14)26-12-6-5-7-19-10-12;1-3-13-12(9-23)14-15(19-7-10(2)24)21-17(22-16(14)20-13)25-11-5-4-6-18-8-11;1-2-8-7(6-21)10-11(15)19-14(20-13(10)18-8)22-9-4-3-5-17-12(9)16/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,24,25,26);4-8,10-11,13-14H,3,9,12H2,1-2H3,(H,25,26,27);5-7,12-14H,4,8-11H2,1-3H3,(H,23,24,25);5-7,10-11H,3-4,8-9H2,1-2H3,(H2,20,21,22,23);4-6,8-10,24H,3,7H2,1-2H3,(H2,19,20,21,22);3-6H,2H2,1H3,(H2,16,17)(H,18,19,20)/t;;;;10-;/m....0./s1.

What are the key properties of 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 2345.35 g/mol, XLogP of 18.57, 41 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-3-pyridinyl)sulfanyl]-4-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2-ethoxyethylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[4-(6-ethyl-5-formyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 159604390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).