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

C26H31FN6O2 — CID 58190260

IUPAC2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(2-methyl-4-pyridinyl)methyl]acetamide
SMILESCc1cc(CNC(=O)Cc2cnc(-c3ccc(OCCN4CCN(C)CC4)cc3F)nc2)ccn1
InChIInChI=1S/C26H31FN6O2/c1-19-13-20(5-6-28-19)16-29-25(34)14-21-17-30-26(31-18-21)23-4-3-22(15-24(23)27)35-12-11-33-9-7-32(2)8-10-33/h3-6,13,15,17-18H,7-12,14,16H2,1-2H3,(H,29,34)
InChIKeyFOOUTDSRWFYIJX-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-[(2-methyl-4-pyridinyl)methyl]acetamide

2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(2-methyl-4-pyridinyl)methyl]acetamide (PubChem CID 58190260) 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-[(2-methyl-4-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(2-methyl-4-pyridinyl)methyl]acetamide
PubChem CID58190260
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-[(2-methyl-4-pyridinyl)methyl]acetamide
SMILESCc1cc(CNC(=O)Cc2cnc(-c3ccc(OCCN4CCN(C)CC4)cc3F)nc2)ccn1
InChIInChI=1S/C26H31FN6O2/c1-19-13-20(5-6-28-19)16-29-25(34)14-21-17-30-26(31-18-21)23-4-3-22(15-24(23)27)35-12-11-33-9-7-32(2)8-10-33/h3-6,13,15,17-18H,7-12,14,16H2,1-2H3,(H,29,34)
InChIKeyFOOUTDSRWFYIJX-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

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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-[(2-methyl-4-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(2-methyl-4-pyridinyl)methyl]acetamide (CID 58190260) is 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(2-methyl-4-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-[(2-methyl-4-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(2-methyl-4-pyridinyl)methyl]acetamide is Cc1cc(CNC(=O)Cc2cnc(-c3ccc(OCCN4CCN(C)CC4)cc3F)nc2)ccn1.
What is the InChIKey of 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(2-methyl-4-pyridinyl)methyl]acetamide?
The InChIKey is FOOUTDSRWFYIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-19-13-20(5-6-28-19)16-29-25(34)14-21-17-30-26(31-18-21)23-4-3-22(15-24(23)27)35-12-11-33-9-7-32(2)8-10-33/h3-6,13,15,17-18H,7-12,14,16H2,1-2H3,(H,29,34).
What are the key properties of 2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(2-methyl-4-pyridinyl)methyl]acetamide?
2-[2-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-5-yl]-N-[(2-methyl-4-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-[(2-methyl-4-pyridinyl)methyl]acetamide is sourced from PubChem (CID 58190260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).