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

C23H19ClN6O3 — CID 70817488

IUPAC2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESCNC(=O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C23H19ClN6O3/c1-25-21(32)12-30-11-19(18-10-27-13-28-23(18)30)22(33)15-7-17(9-26-8-15)29-20(31)6-14-2-4-16(24)5-3-14/h2-5,7-11,13H,6,12H2,1H3,(H,25,32)(H,29,31)
InChIKeyXKCXTUIRHMIQPI-UHFFFAOYSA-N
MW462.90 g/mol
LogP2.64
Rot. Bonds7

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

2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (PubChem CID 70817488) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
PubChem CID70817488
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESCNC(=O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21
InChIInChI=1S/C23H19ClN6O3/c1-25-21(32)12-30-11-19(18-10-27-13-28-23(18)30)22(33)15-7-17(9-26-8-15)29-20(31)6-14-2-4-16(24)5-3-14/h2-5,7-11,13H,6,12H2,1H3,(H,25,32)(H,29,31)
InChIKeyXKCXTUIRHMIQPI-UHFFFAOYSA-N
XLogP2.64
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (CID 70817488) is 2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is CNC(=O)Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The InChIKey is XKCXTUIRHMIQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c1-25-21(32)12-30-11-19(18-10-27-13-28-23(18)30)22(33)15-7-17(9-26-8-15)29-20(31)6-14-2-4-16(24)5-3-14/h2-5,7-11,13H,6,12H2,1H3,(H,25,32)(H,29,31).
What are the key properties of 2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 462.90 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-[7-[2-(methylamino)-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 70817488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).