2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide

C25H23ClN6O3 — CID 70817872

IUPAC2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C25H23ClN6O3/c1-15(25(35)31(2)3)32-13-21(20-12-28-14-29-24(20)32)23(34)17-9-19(11-27-10-17)30-22(33)8-16-4-6-18(26)7-5-16/h4-7,9-15H,8H2,1-3H3,(H,30,33)
InChIKeyJZZVPFRKHDXNKV-UHFFFAOYSA-N
MW490.95 g/mol
LogP3.54
Rot. Bonds7

About 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide

2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide (PubChem CID 70817872) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide
PubChem CID70817872
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C25H23ClN6O3/c1-15(25(35)31(2)3)32-13-21(20-12-28-14-29-24(20)32)23(34)17-9-19(11-27-10-17)30-22(33)8-16-4-6-18(26)7-5-16/h4-7,9-15H,8H2,1-3H3,(H,30,33)
InChIKeyJZZVPFRKHDXNKV-UHFFFAOYSA-N
XLogP3.54
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide?
The IUPAC name of 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide (CID 70817872) is 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide is CC(C(=O)N(C)C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21.
What is the InChIKey of 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide?
The InChIKey is JZZVPFRKHDXNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-15(25(35)31(2)3)32-13-21(20-12-28-14-29-24(20)32)23(34)17-9-19(11-27-10-17)30-22(33)8-16-4-6-18(26)7-5-16/h4-7,9-15H,8H2,1-3H3,(H,30,33).
What are the key properties of 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide?
2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide has a molecular weight of 490.95 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[[2-(4-chlorophenyl)acetyl]amino]pyridine-3-carbonyl]pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 70817872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).