7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C23H29N5O3 — CID 68801106

IUPAC7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCCOCCNC(=O)c1cn(C(C)(C)C)c2nc(NC(=O)c3ccc(C)cc3)ncc12
InChIInChI=1S/C23H29N5O3/c1-6-31-12-11-24-21(30)18-14-28(23(3,4)5)19-17(18)13-25-22(26-19)27-20(29)16-9-7-15(2)8-10-16/h7-10,13-14H,6,11-12H2,1-5H3,(H,24,30)(H,25,26,27,29)
InChIKeyMOLFOVHIXLQDSA-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.51
Rot. Bonds7

About 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide

7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 68801106) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID68801106
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCCOCCNC(=O)c1cn(C(C)(C)C)c2nc(NC(=O)c3ccc(C)cc3)ncc12
InChIInChI=1S/C23H29N5O3/c1-6-31-12-11-24-21(30)18-14-28(23(3,4)5)19-17(18)13-25-22(26-19)27-20(29)16-9-7-15(2)8-10-16/h7-10,13-14H,6,11-12H2,1-5H3,(H,24,30)(H,25,26,27,29)
InChIKeyMOLFOVHIXLQDSA-UHFFFAOYSA-N
XLogP3.51
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 68801106) is 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide is CCOCCNC(=O)c1cn(C(C)(C)C)c2nc(NC(=O)c3ccc(C)cc3)ncc12.
What is the InChIKey of 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is MOLFOVHIXLQDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-6-31-12-11-24-21(30)18-14-28(23(3,4)5)19-17(18)13-25-22(26-19)27-20(29)16-9-7-15(2)8-10-16/h7-10,13-14H,6,11-12H2,1-5H3,(H,24,30)(H,25,26,27,29).
What are the key properties of 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-(2-ethoxyethyl)-2-[(4-methylbenzoyl)amino]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 68801106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).