ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate

C39H48N6O6 — CID 129257850

IUPACethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
SMILESCCCOCn1ccc2c(-c3nn(CCNC(=O)OC(C)(C)C)c(C(=O)OCC)c3-c3ccc(OCc4ccc(C(C)C)cc4)cc3)ncnc21
InChIInChI=1S/C39H48N6O6/c1-8-22-48-25-44-20-18-31-33(41-24-42-36(31)44)34-32(29-14-16-30(17-15-29)50-23-27-10-12-28(13-11-27)26(3)4)35(37(46)49-9-2)45(43-34)21-19-40-38(47)51-39(5,6)7/h10-18,20,24,26H,8-9,19,21-23,25H2,1-7H3,(H,40,47)
InChIKeyRAQLJMCKDIRPKQ-UHFFFAOYSA-N
MW696.85 g/mol
LogP7.75
Rot. Bonds15

About ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate

ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate (PubChem CID 129257850) has the molecular formula C39H48N6O6 and a molecular weight of 696.85 g/mol. Its IUPAC name is ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
PubChem CID129257850
Molecular FormulaC39H48N6O6
Molecular Weight696.85 g/mol
Exact Mass696.36
IUPAC Nameethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate
SMILESCCCOCn1ccc2c(-c3nn(CCNC(=O)OC(C)(C)C)c(C(=O)OCC)c3-c3ccc(OCc4ccc(C(C)C)cc4)cc3)ncnc21
InChIInChI=1S/C39H48N6O6/c1-8-22-48-25-44-20-18-31-33(41-24-42-36(31)44)34-32(29-14-16-30(17-15-29)50-23-27-10-12-28(13-11-27)26(3)4)35(37(46)49-9-2)45(43-34)21-19-40-38(47)51-39(5,6)7/h10-18,20,24,26H,8-9,19,21-23,25H2,1-7H3,(H,40,47)
InChIKeyRAQLJMCKDIRPKQ-UHFFFAOYSA-N
XLogP7.75
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate (CID 129257850) is ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate is CCCOCn1ccc2c(-c3nn(CCNC(=O)OC(C)(C)C)c(C(=O)OCC)c3-c3ccc(OCc4ccc(C(C)C)cc4)cc3)ncnc21.
What is the InChIKey of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?
The InChIKey is RAQLJMCKDIRPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O6/c1-8-22-48-25-44-20-18-31-33(41-24-42-36(31)44)34-32(29-14-16-30(17-15-29)50-23-27-10-12-28(13-11-27)26(3)4)35(37(46)49-9-2)45(43-34)21-19-40-38(47)51-39(5,6)7/h10-18,20,24,26H,8-9,19,21-23,25H2,1-7H3,(H,40,47).
What are the key properties of ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate?
ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate has a molecular weight of 696.85 g/mol, XLogP of 7.75, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-[7-(propoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 129257850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).