2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

C25H22N6O3 — CID 90683602

IUPAC2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCOc1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)ccc1C#N
InChIInChI=1S/C25H22N6O3/c1-15(2)31-13-21(20-12-28-14-29-25(20)31)24(33)18-8-19(11-27-10-18)30-23(32)7-16-4-5-17(9-26)22(6-16)34-3/h4-6,8,10-15H,7H2,1-3H3,(H,30,32)
InChIKeyWTWZRNAXLAHVQP-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.70
Rot. Bonds7

About 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 90683602) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID90683602
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCOc1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)ccc1C#N
InChIInChI=1S/C25H22N6O3/c1-15(2)31-13-21(20-12-28-14-29-25(20)31)24(33)18-8-19(11-27-10-18)30-23(32)7-16-4-5-17(9-26)22(6-16)34-3/h4-6,8,10-15H,7H2,1-3H3,(H,30,32)
InChIKeyWTWZRNAXLAHVQP-UHFFFAOYSA-N
XLogP3.70
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide 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 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 90683602) is 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is COc1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)ccc1C#N.
What is the InChIKey of 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is WTWZRNAXLAHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-15(2)31-13-21(20-12-28-14-29-25(20)31)24(33)18-8-19(11-27-10-18)30-23(32)7-16-4-5-17(9-26)22(6-16)34-3/h4-6,8,10-15H,7H2,1-3H3,(H,30,32).
What are the key properties of 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 454.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-methoxyphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90683602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).