4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone

C108H119N29O11S6 — CID 159162579

About 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone

4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone (PubChem CID 159162579) has the molecular formula C108H119N29O11S6 and a molecular weight of 2191.73 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
• PubChem CID: 159162579
• Molecular Formula: C108H119N29O11S6
• Molecular Weight: 2191.73 g/mol
• Exact Mass: 2189.80
• IUPAC Name: 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
• SMILES: C=C(N)c1ccnc(Sc2nc(NC[C@H](C)O)c3c(C=O)c(CC)[nH]c3n2)c1.C=C(O)c1cccc(Sc2nc(NC[C@H](C)O)c3c(C=O)c(CC)[nH]c3n2)c1.CCOc1nc(Sc2cccnc2)nc2[nH]c(CC)c(C=O)c12.CCc1[nH]c2nc(Sc3cccnc3)nc(NC(C)C)c2c1C(C)=O.CCc1[nH]c2nc(Sc3cccnc3)nc(N[C@H]3CCCC[C@@H]3N)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
• InChI: InChI=1S/C20H24N6OS.C20H22N4O3S.C19H22N6O2S.C18H21N5OS.C16H16N4O2S.C15H14N4O2S/c1-2-15-13(11-27)17-18(23-15)25-20(28-12-6-5-9-22-10-12)26-19(17)24-16-8-4-3-7-14(16)21;1-4-16-15(10-25)17-18(21-9-11(2)26)23-20(24-19(17)22-16)28-14-7-5-6-13(8-14)12(3)27;1-4-14-13(9-26)16-17(22-8-10(2)27)24-19(25-18(16)23-14)28-15-7-12(11(3)20)5-6-21-15;1-5-13-14(11(4)24)15-16(20-10(2)3)22-18(23-17(15)21-13)25-12-7-6-8-19-9-12;1-3-12-11(9-21)13-14(18-12)19-16(20-15(13)22-4-2)23-10-6-5-7-17-8-10;1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h5-6,9-11,14,16H,2-4,7-8,21H2,1H3,(H2,23,24,25,26);5-8,10-11,26-27H,3-4,9H2,1-2H3,(H2,21,22,23,24);5-7,9-10,27H,3-4,8,20H2,1-2H3,(H2,22,23,24,25);6-10H,5H2,1-4H3,(H2,20,21,22,23);5-9H,3-4H2,1-2H3,(H,18,19,20);4-8H,3H2,1-2H3,(H,17,18,19)/t14-,16-;11-;10-;;;/m000.../s1
• InChIKey: KKRHJYLPXFHIGB-OXKWXYNJSA-N
• XLogP: 20.22
• TPSA: 595.60 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 40
• Rotatable Bonds: 39
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2191.73
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?

The IUPAC name of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone (CID 159162579) is 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?

The canonical SMILES for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone is C=C(N)c1ccnc(Sc2nc(NC[C@H](C)O)c3c(C=O)c(CC)[nH]c3n2)c1.C=C(O)c1cccc(Sc2nc(NC[C@H](C)O)c3c(C=O)c(CC)[nH]c3n2)c1.CCOc1nc(Sc2cccnc2)nc2[nH]c(CC)c(C=O)c12.CCc1[nH]c2nc(Sc3cccnc3)nc(NC(C)C)c2c1C(C)=O.CCc1[nH]c2nc(Sc3cccnc3)nc(N[C@H]3CCCC[C@@H]3N)c2c1C=O.CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O.

What is the InChIKey of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?

The InChIKey is KKRHJYLPXFHIGB-OXKWXYNJSA-N. The full InChI is InChI=1S/C20H24N6OS.C20H22N4O3S.C19H22N6O2S.C18H21N5OS.C16H16N4O2S.C15H14N4O2S/c1-2-15-13(11-27)17-18(23-15)25-20(28-12-6-5-9-22-10-12)26-19(17)24-16-8-4-3-7-14(16)21;1-4-16-15(10-25)17-18(21-9-11(2)26)23-20(24-19(17)22-16)28-14-7-5-6-13(8-14)12(3)27;1-4-14-13(9-26)16-17(22-8-10(2)27)24-19(25-18(16)23-14)28-15-7-12(11(3)20)5-6-21-15;1-5-13-14(11(4)24)15-16(20-10(2)3)22-18(23-17(15)21-13)25-12-7-6-8-19-9-12;1-3-12-11(9-21)13-14(18-12)19-16(20-15(13)22-4-2)23-10-6-5-7-17-8-10;1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h5-6,9-11,14,16H,2-4,7-8,21H2,1H3,(H2,23,24,25,26);5-8,10-11,26-27H,3-4,9H2,1-2H3,(H2,21,22,23,24);5-7,9-10,27H,3-4,8,20H2,1-2H3,(H2,22,23,24,25);6-10H,5H2,1-4H3,(H2,20,21,22,23);5-9H,3-4H2,1-2H3,(H,18,19,20);4-8H,3H2,1-2H3,(H,17,18,19)/t14-,16-;11-;10-;;;/m000.../s1.

What are the key properties of 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?

4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone has a molecular weight of 2191.73 g/mol, XLogP of 20.22, 39 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S)-2-aminocyclohexyl]amino]-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;2-[[4-(1-aminoethenyl)-2-pyridinyl]sulfanyl]-6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-2-[3-(1-hydroxyethenyl)phenyl]sulfanyl-4-[[(2S)-2-hydroxypropyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(propan-2-ylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 159162579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).