[4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate

C25H34N8O4S — CID 171457631

IUPAC[4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate
SMILESCCCCCC(=O)OCn1ccc2c(N(C)C3C[C@@H]4CN(C(=O)Nc5nc(OC)ns5)C[C@@H]4C3)ncnc21
InChIInChI=1S/C25H34N8O4S/c1-4-5-6-7-20(34)37-15-32-9-8-19-21(26-14-27-22(19)32)31(2)18-10-16-12-33(13-17(16)11-18)25(35)29-24-28-23(36-3)30-38-24/h8-9,14,16-18H,4-7,10-13,15H2,1-3H3,(H,28,29,30,35)/t16-,17+,18?
InChIKeyLCHYDTOEUBPORC-JWTNVVGKSA-N
MW542.67 g/mol
LogP3.75
Rot. Bonds10

About [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate

[4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate (PubChem CID 171457631) has the molecular formula C25H34N8O4S and a molecular weight of 542.67 g/mol. Its IUPAC name is [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate.

Molecular Properties

Compound Name[4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate
PubChem CID171457631
Molecular FormulaC25H34N8O4S
Molecular Weight542.67 g/mol
Exact Mass542.24
IUPAC Name[4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate
SMILESCCCCCC(=O)OCn1ccc2c(N(C)C3C[C@@H]4CN(C(=O)Nc5nc(OC)ns5)C[C@@H]4C3)ncnc21
InChIInChI=1S/C25H34N8O4S/c1-4-5-6-7-20(34)37-15-32-9-8-19-21(26-14-27-22(19)32)31(2)18-10-16-12-33(13-17(16)11-18)25(35)29-24-28-23(36-3)30-38-24/h8-9,14,16-18H,4-7,10-13,15H2,1-3H3,(H,28,29,30,35)/t16-,17+,18?
InChIKeyLCHYDTOEUBPORC-JWTNVVGKSA-N
XLogP3.75
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate?
The IUPAC name of [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate (CID 171457631) is [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate.
What is the SMILES notation for [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate?
The canonical SMILES for [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate is CCCCCC(=O)OCn1ccc2c(N(C)C3C[C@@H]4CN(C(=O)Nc5nc(OC)ns5)C[C@@H]4C3)ncnc21.
What is the InChIKey of [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate?
The InChIKey is LCHYDTOEUBPORC-JWTNVVGKSA-N. The full InChI is InChI=1S/C25H34N8O4S/c1-4-5-6-7-20(34)37-15-32-9-8-19-21(26-14-27-22(19)32)31(2)18-10-16-12-33(13-17(16)11-18)25(35)29-24-28-23(36-3)30-38-24/h8-9,14,16-18H,4-7,10-13,15H2,1-3H3,(H,28,29,30,35)/t16-,17+,18?.
What are the key properties of [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate?
[4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate has a molecular weight of 542.67 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3aS,6aR)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl hexanoate is sourced from PubChem (CID 171457631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).