6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone

C38H42N12O3S2 — CID 160552501

IUPAC6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(NCCCn3ccnc3)c2c1C(C)=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NC[C@H](C)O)c2c1C=O
InChIInChI=1S/C21H23N7OS.C17H19N5O2S/c1-3-16-17(14(2)29)18-19(24-8-5-10-28-11-9-23-13-28)26-21(27-20(18)25-16)30-15-6-4-7-22-12-15;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/h4,6-7,9,11-13H,3,5,8,10H2,1-2H3,(H2,24,25,26,27);4-6,8-10,24H,3,7H2,1-2H3,(H2,19,20,21,22)/t;10-/m.0/s1
InChIKeyQYGIVZFDFAYRAL-CICJTZRQSA-N
MW778.97 g/mol
LogP6.64
Rot. Bonds16

About 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone

6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone (PubChem CID 160552501) has the molecular formula C38H42N12O3S2 and a molecular weight of 778.97 g/mol. Its IUPAC name is 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
PubChem CID160552501
Molecular FormulaC38H42N12O3S2
Molecular Weight778.97 g/mol
Exact Mass778.29
IUPAC Name6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(NCCCn3ccnc3)c2c1C(C)=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NC[C@H](C)O)c2c1C=O
InChIInChI=1S/C21H23N7OS.C17H19N5O2S/c1-3-16-17(14(2)29)18-19(24-8-5-10-28-11-9-23-13-28)26-21(27-20(18)25-16)30-15-6-4-7-22-12-15;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/h4,6-7,9,11-13H,3,5,8,10H2,1-2H3,(H2,24,25,26,27);4-6,8-10,24H,3,7H2,1-2H3,(H2,19,20,21,22)/t;10-/m.0/s1
InChIKeyQYGIVZFDFAYRAL-CICJTZRQSA-N
XLogP6.64
TPSA205.17 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.97
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone (CID 160552501) is 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone is CCc1[nH]c2nc(Sc3cccnc3)nc(NCCCn3ccnc3)c2c1C(C)=O.CCc1[nH]c2nc(Sc3cccnc3)nc(NC[C@H](C)O)c2c1C=O.
What is the InChIKey of 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
The InChIKey is QYGIVZFDFAYRAL-CICJTZRQSA-N. The full InChI is InChI=1S/C21H23N7OS.C17H19N5O2S/c1-3-16-17(14(2)29)18-19(24-8-5-10-28-11-9-23-13-28)26-21(27-20(18)25-16)30-15-6-4-7-22-12-15;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/h4,6-7,9,11-13H,3,5,8,10H2,1-2H3,(H2,24,25,26,27);4-6,8-10,24H,3,7H2,1-2H3,(H2,19,20,21,22)/t;10-/m.0/s1.
What are the key properties of 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone?
6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone has a molecular weight of 778.97 g/mol, XLogP of 6.64, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde;1-[6-ethyl-4-(3-imidazol-1-ylpropylamino)-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 160552501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).