3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide

C22H23N5O — CID 86292777

IUPAC3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1C#Cc1cn(C(C)C)c2ncnc(N)c12
InChIInChI=1S/C22H23N5O/c1-13(2)27-11-17(19-20(23)24-12-25-21(19)27)7-6-15-10-16(5-4-14(15)3)22(28)26-18-8-9-18/h4-5,10-13,18H,8-9H2,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyFBQDQBILONJFMD-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.19
Rot. Bonds3

About 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide

3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 86292777) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide
PubChem CID86292777
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1C#Cc1cn(C(C)C)c2ncnc(N)c12
InChIInChI=1S/C22H23N5O/c1-13(2)27-11-17(19-20(23)24-12-25-21(19)27)7-6-15-10-16(5-4-14(15)3)22(28)26-18-8-9-18/h4-5,10-13,18H,8-9H2,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyFBQDQBILONJFMD-UHFFFAOYSA-N
XLogP3.19
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide (CID 86292777) is 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1C#Cc1cn(C(C)C)c2ncnc(N)c12.
What is the InChIKey of 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is FBQDQBILONJFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-13(2)27-11-17(19-20(23)24-12-25-21(19)27)7-6-15-10-16(5-4-14(15)3)22(28)26-18-8-9-18/h4-5,10-13,18H,8-9H2,1-3H3,(H,26,28)(H2,23,24,25).
What are the key properties of 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide?
3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 373.46 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 86292777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).