[(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione

C31H32N4O4S — CID 138958205

IUPAC[(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione
SMILESCC1(C)OC[C@@H]2C[C@@H](n3ccc4c(N[C@H]5CCc6ccccc65)ncnc43)[C@H](OC(=S)Oc3ccccc3)[C@@H]2O1
InChIInChI=1S/C31H32N4O4S/c1-31(2)36-17-20-16-25(27(26(20)39-31)38-30(40)37-21-9-4-3-5-10-21)35-15-14-23-28(32-18-33-29(23)35)34-24-13-12-19-8-6-7-11-22(19)24/h3-11,14-15,18,20,24-27H,12-13,16-17H2,1-2H3,(H,32,33,34)/t20-,24-,25+,26+,27-/m0/s1
InChIKeyAZQYIXRQBNEJPV-AMDJRULPSA-N
MW556.69 g/mol
LogP5.99
Rot. Bonds5

About [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione

[(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione (PubChem CID 138958205) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione.

Molecular Properties

Compound Name[(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione
PubChem CID138958205
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Name[(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione
SMILESCC1(C)OC[C@@H]2C[C@@H](n3ccc4c(N[C@H]5CCc6ccccc65)ncnc43)[C@H](OC(=S)Oc3ccccc3)[C@@H]2O1
InChIInChI=1S/C31H32N4O4S/c1-31(2)36-17-20-16-25(27(26(20)39-31)38-30(40)37-21-9-4-3-5-10-21)35-15-14-23-28(32-18-33-29(23)35)34-24-13-12-19-8-6-7-11-22(19)24/h3-11,14-15,18,20,24-27H,12-13,16-17H2,1-2H3,(H,32,33,34)/t20-,24-,25+,26+,27-/m0/s1
InChIKeyAZQYIXRQBNEJPV-AMDJRULPSA-N
XLogP5.99
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione?
The IUPAC name of [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione (CID 138958205) is [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione.
What is the SMILES notation for [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione?
The canonical SMILES for [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione is CC1(C)OC[C@@H]2C[C@@H](n3ccc4c(N[C@H]5CCc6ccccc65)ncnc43)[C@H](OC(=S)Oc3ccccc3)[C@@H]2O1.
What is the InChIKey of [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione?
The InChIKey is AZQYIXRQBNEJPV-AMDJRULPSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-31(2)36-17-20-16-25(27(26(20)39-31)38-30(40)37-21-9-4-3-5-10-21)35-15-14-23-28(32-18-33-29(23)35)34-24-13-12-19-8-6-7-11-22(19)24/h3-11,14-15,18,20,24-27H,12-13,16-17H2,1-2H3,(H,32,33,34)/t20-,24-,25+,26+,27-/m0/s1.
What are the key properties of [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione?
[(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione has a molecular weight of 556.69 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione is sourced from PubChem (CID 138958205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).