2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

C26H25ClN6O — CID 166633176

IUPAC2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3cc(Cl)nc4ccccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C26H25ClN6O/c1-17-14-24(32-26(28-17)33-12-4-5-13-33)29-19-8-10-20(11-9-19)30-25(34)16-18-15-23(27)31-22-7-3-2-6-21(18)22/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3,(H,30,34)(H,28,29,32)
InChIKeyGYKVJOSFCOPDDA-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.51
Rot. Bonds6

About 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide

2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 166633176) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID166633176
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC Name2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3cc(Cl)nc4ccccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C26H25ClN6O/c1-17-14-24(32-26(28-17)33-12-4-5-13-33)29-19-8-10-20(11-9-19)30-25(34)16-18-15-23(27)31-22-7-3-2-6-21(18)22/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3,(H,30,34)(H,28,29,32)
InChIKeyGYKVJOSFCOPDDA-UHFFFAOYSA-N
XLogP5.51
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide (CID 166633176) is 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is Cc1cc(Nc2ccc(NC(=O)Cc3cc(Cl)nc4ccccc34)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is GYKVJOSFCOPDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-17-14-24(32-26(28-17)33-12-4-5-13-33)29-19-8-10-20(11-9-19)30-25(34)16-18-15-23(27)31-22-7-3-2-6-21(18)22/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3,(H,30,34)(H,28,29,32).
What are the key properties of 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide?
2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 472.98 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroquinolin-4-yl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 166633176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).