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

C24H23N5OS — CID 169178411

IUPAC3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide
SMILES[2H]C([2H])(NC(=O)c1ccc(C)c(C#Cc2cn(C(C)C)c3ncnc(N)c23)c1)c1ccsc1
InChIInChI=1S/C24H23N5OS/c1-15(2)29-12-20(21-22(25)27-14-28-23(21)29)7-6-18-10-19(5-4-16(18)3)24(30)26-11-17-8-9-31-13-17/h4-5,8-10,12-15H,11H2,1-3H3,(H,26,30)(H2,25,27,28)/i11D2
InChIKeyNVAVAPGJMPQLBQ-ZWGOZCLVSA-N
MW431.56 g/mol
LogP4.29
Rot. Bonds4

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

3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide (PubChem CID 169178411) has the molecular formula C24H23N5OS and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide
PubChem CID169178411
Molecular FormulaC24H23N5OS
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide
SMILES[2H]C([2H])(NC(=O)c1ccc(C)c(C#Cc2cn(C(C)C)c3ncnc(N)c23)c1)c1ccsc1
InChIInChI=1S/C24H23N5OS/c1-15(2)29-12-20(21-22(25)27-14-28-23(21)29)7-6-18-10-19(5-4-16(18)3)24(30)26-11-17-8-9-31-13-17/h4-5,8-10,12-15H,11H2,1-3H3,(H,26,30)(H2,25,27,28)/i11D2
InChIKeyNVAVAPGJMPQLBQ-ZWGOZCLVSA-N
XLogP4.29
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide (CID 169178411) is 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide is [2H]C([2H])(NC(=O)c1ccc(C)c(C#Cc2cn(C(C)C)c3ncnc(N)c23)c1)c1ccsc1.
What is the InChIKey of 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide?
The InChIKey is NVAVAPGJMPQLBQ-ZWGOZCLVSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-15(2)29-12-20(21-22(25)27-14-28-23(21)29)7-6-18-10-19(5-4-16(18)3)24(30)26-11-17-8-9-31-13-17/h4-5,8-10,12-15H,11H2,1-3H3,(H,26,30)(H2,25,27,28)/i11D2.
What are the key properties of 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide?
3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-[dideuterio(thiophen-3-yl)methyl]-4-methylbenzamide is sourced from PubChem (CID 169178411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).