2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

C26H31FN6O2 — CID 58190285

IUPAC2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)Cc2cnc(-c3ccc(OCCN4CCN(C)CC4)cc3F)nc2)n1
InChIInChI=1S/C26H31FN6O2/c1-19-4-3-5-21(31-19)18-28-25(34)14-20-16-29-26(30-17-20)23-7-6-22(15-24(23)27)35-13-12-33-10-8-32(2)9-11-33/h3-7,15-17H,8-14,18H2,1-2H3,(H,28,34)
InChIKeyYINQTMTZTASZKU-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.47
Rot. Bonds9

About 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide (PubChem CID 58190285) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide
PubChem CID58190285
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)Cc2cnc(-c3ccc(OCCN4CCN(C)CC4)cc3F)nc2)n1
InChIInChI=1S/C26H31FN6O2/c1-19-4-3-5-21(31-19)18-28-25(34)14-20-16-29-26(30-17-20)23-7-6-22(15-24(23)27)35-13-12-33-10-8-32(2)9-11-33/h3-7,15-17H,8-14,18H2,1-2H3,(H,28,34)
InChIKeyYINQTMTZTASZKU-UHFFFAOYSA-N
XLogP2.47
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]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-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide (CID 58190285) is 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide is Cc1cccc(CNC(=O)Cc2cnc(-c3ccc(OCCN4CCN(C)CC4)cc3F)nc2)n1.
What is the InChIKey of 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide?
The InChIKey is YINQTMTZTASZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-19-4-3-5-21(31-19)18-28-25(34)14-20-16-29-26(30-17-20)23-7-6-22(15-24(23)27)35-13-12-33-10-8-32(2)9-11-33/h3-7,15-17H,8-14,18H2,1-2H3,(H,28,34).
What are the key properties of 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide?
2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide has a molecular weight of 478.57 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide is sourced from PubChem (CID 58190285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).