3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide

C45H68N8O4 — CID 177212041

IUPAC3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide
SMILESCCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(CCOCCC(=O)NC(C(=O)N5CCCC5C=O)C(C)(C)C)CC4)cc3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C45H68N8O4/c1-6-33(7-2)28-46-44-47-29-38-39(31-53(42(38)49-44)36-12-9-8-10-13-36)35-17-15-34(16-18-35)30-51-23-21-50(22-24-51)25-27-57-26-19-40(55)48-41(45(3,4)5)43(56)52-20-11-14-37(52)32-54/h15-18,29,31-33,36-37,41H,6-14,19-28,30H2,1-5H3,(H,48,55)(H,46,47,49)
InChIKeyXMCUQFUMEPVEFN-UHFFFAOYSA-N
MW785.09 g/mol
LogP6.70
Rot. Bonds18

About 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide

3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide (PubChem CID 177212041) has the molecular formula C45H68N8O4 and a molecular weight of 785.09 g/mol. Its IUPAC name is 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide
PubChem CID177212041
Molecular FormulaC45H68N8O4
Molecular Weight785.09 g/mol
Exact Mass784.54
IUPAC Name3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide
SMILESCCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(CCOCCC(=O)NC(C(=O)N5CCCC5C=O)C(C)(C)C)CC4)cc3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C45H68N8O4/c1-6-33(7-2)28-46-44-47-29-38-39(31-53(42(38)49-44)36-12-9-8-10-13-36)35-17-15-34(16-18-35)30-51-23-21-50(22-24-51)25-27-57-26-19-40(55)48-41(45(3,4)5)43(56)52-20-11-14-37(52)32-54/h15-18,29,31-33,36-37,41H,6-14,19-28,30H2,1-5H3,(H,48,55)(H,46,47,49)
InChIKeyXMCUQFUMEPVEFN-UHFFFAOYSA-N
XLogP6.70
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.09
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide (CID 177212041) is 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide is CCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(CCOCCC(=O)NC(C(=O)N5CCCC5C=O)C(C)(C)C)CC4)cc3)cn(C3CCCCC3)c2n1.
What is the InChIKey of 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
The InChIKey is XMCUQFUMEPVEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N8O4/c1-6-33(7-2)28-46-44-47-29-38-39(31-53(42(38)49-44)36-12-9-8-10-13-36)35-17-15-34(16-18-35)30-51-23-21-50(22-24-51)25-27-57-26-19-40(55)48-41(45(3,4)5)43(56)52-20-11-14-37(52)32-54/h15-18,29,31-33,36-37,41H,6-14,19-28,30H2,1-5H3,(H,48,55)(H,46,47,49).
What are the key properties of 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide?
3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide has a molecular weight of 785.09 g/mol, XLogP of 6.70, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 177212041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).