2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C110H120N30O12S6 — CID 157218437

About 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 157218437) has the molecular formula C110H120N30O12S6 and a molecular weight of 2246.77 g/mol. Its IUPAC name is 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
• PubChem CID: 157218437
• Molecular Formula: C110H120N30O12S6
• Molecular Weight: 2246.77 g/mol
• Exact Mass: 2244.80
• IUPAC Name: 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
• SMILES: CCc1[nH]c2nc(Sc3cccnc3)nc(NC(C)C)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCC(O)CO)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCC3CCCO3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCCOC)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCc3ccccc3OC)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3N)nc(CC[C@H](C)O)c2c1C=O
• InChI: InChI=1S/C22H21N5O2S.C19H21N5O2S.C18H21N5O2S.C17H19N5O3S.C17H19N5O2S.C17H19N5OS/c1-3-17-16(13-28)19-20(24-11-14-7-4-5-9-18(14)29-2)26-22(27-21(19)25-17)30-15-8-6-10-23-12-15;1-2-15-14(11-25)16-17(21-9-12-5-4-8-26-12)23-19(24-18(16)22-15)27-13-6-3-7-20-10-13;1-3-12-11(9-24)15-13(7-6-10(2)25)22-18(23-17(15)21-12)26-14-5-4-8-20-16(14)19;1-2-13-12(9-24)14-15(19-6-10(25)8-23)21-17(22-16(14)20-13)26-11-4-3-5-18-7-11;1-3-13-12(10-23)14-15(19-7-8-24-2)21-17(22-16(14)20-13)25-11-5-4-6-18-9-11;1-4-13-12(9-23)14-15(19-10(2)3)21-17(22-16(14)20-13)24-11-6-5-7-18-8-11/h4-10,12-13H,3,11H2,1-2H3,(H2,24,25,26,27);3,6-7,10-12H,2,4-5,8-9H2,1H3,(H2,21,22,23,24);4-5,8-10,25H,3,6-7H2,1-2H3,(H2,19,20)(H,21,22,23);3-5,7,9-10,23,25H,2,6,8H2,1H3,(H2,19,20,21,22);4-6,9-10H,3,7-8H2,1-2H3,(H2,19,20,21,22);5-10H,4H2,1-3H3,(H2,19,20,21,22)/t;;10-;;;/m..0.../s1
• InChIKey: ASRQTDQXFUOCPW-RCBYYMCSSA-N
• XLogP: 19.02
• TPSA: 603.73 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 42
• Rotatable Bonds: 44
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2246.77
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	15
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]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

The IUPAC name of 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 157218437) is 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

What is the SMILES notation for 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

The canonical SMILES for 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is CCc1[nH]c2nc(Sc3cccnc3)nc(NC(C)C)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCC(O)CO)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCC3CCCO3)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCCOC)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NCc3ccccc3OC)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3N)nc(CC[C@H](C)O)c2c1C=O.

What is the InChIKey of 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

The InChIKey is ASRQTDQXFUOCPW-RCBYYMCSSA-N. The full InChI is InChI=1S/C22H21N5O2S.C19H21N5O2S.C18H21N5O2S.C17H19N5O3S.C17H19N5O2S.C17H19N5OS/c1-3-17-16(13-28)19-20(24-11-14-7-4-5-9-18(14)29-2)26-22(27-21(19)25-17)30-15-8-6-10-23-12-15;1-2-15-14(11-25)16-17(21-9-12-5-4-8-26-12)23-19(24-18(16)22-15)27-13-6-3-7-20-10-13;1-3-12-11(9-24)15-13(7-6-10(2)25)22-18(23-17(15)21-12)26-14-5-4-8-20-16(14)19;1-2-13-12(9-24)14-15(19-6-10(25)8-23)21-17(22-16(14)20-13)26-11-4-3-5-18-7-11;1-3-13-12(10-23)14-15(19-7-8-24-2)21-17(22-16(14)20-13)25-11-5-4-6-18-9-11;1-4-13-12(9-23)14-15(19-10(2)3)21-17(22-16(14)20-13)24-11-6-5-7-18-8-11/h4-10,12-13H,3,11H2,1-2H3,(H2,24,25,26,27);3,6-7,10-12H,2,4-5,8-9H2,1H3,(H2,21,22,23,24);4-5,8-10,25H,3,6-7H2,1-2H3,(H2,19,20)(H,21,22,23);3-5,7,9-10,23,25H,2,6,8H2,1H3,(H2,19,20,21,22);4-6,9-10H,3,7-8H2,1-2H3,(H2,19,20,21,22);5-10H,4H2,1-3H3,(H2,19,20,21,22)/t;;10-;;;/m..0.../s1.

What are the key properties of 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 2246.77 g/mol, XLogP of 19.02, 44 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-3-pyridinyl)sulfanyl]-6-ethyl-4-[(3S)-3-hydroxybutyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-(2,3-dihydroxypropylamino)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(2-methoxyethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-[(2-methoxyphenyl)methylamino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(oxolan-2-ylmethylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 157218437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).