N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide

C22H17ClN6O3 — CID 70817658

IUPACN-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide
SMILESNC(=O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C22H17ClN6O3/c23-15-3-1-13(2-4-15)5-20(31)28-16-6-14(7-25-8-16)21(32)18-10-29(11-19(24)30)22-17(18)9-26-12-27-22/h1-4,6-10,12H,5,11H2,(H2,24,30)(H,28,31)
InChIKeyIUHURUZSQYRDLW-UHFFFAOYSA-N
MW448.87 g/mol
LogP2.38
Rot. Bonds7

About N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide

N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide (PubChem CID 70817658) has the molecular formula C22H17ClN6O3 and a molecular weight of 448.87 g/mol. Its IUPAC name is N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide
PubChem CID70817658
Molecular FormulaC22H17ClN6O3
Molecular Weight448.87 g/mol
Exact Mass448.11
IUPAC NameN-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide
SMILESNC(=O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C22H17ClN6O3/c23-15-3-1-13(2-4-15)5-20(31)28-16-6-14(7-25-8-16)21(32)18-10-29(11-19(24)30)22-17(18)9-26-12-27-22/h1-4,6-10,12H,5,11H2,(H2,24,30)(H,28,31)
InChIKeyIUHURUZSQYRDLW-UHFFFAOYSA-N
XLogP2.38
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide (CID 70817658) is N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide is NC(=O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21.
What is the InChIKey of N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is IUHURUZSQYRDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O3/c23-15-3-1-13(2-4-15)5-20(31)28-16-6-14(7-25-8-16)21(32)18-10-29(11-19(24)30)22-17(18)9-26-12-27-22/h1-4,6-10,12H,5,11H2,(H2,24,30)(H,28,31).
What are the key properties of N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide?
N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 448.87 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(2-amino-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 70817658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).