2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C24H25ClFN7O2 — CID 11569564

IUPAC2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C24H25ClFN7O2/c25-18-14-16(3-4-19(18)26)20-15-21(30-24(29-20)33-10-12-35-13-11-33)31-6-8-32(9-7-31)23-17(22(27)34)2-1-5-28-23/h1-5,14-15H,6-13H2,(H2,27,34)
InChIKeyCTCOFYLLVTZQTG-UHFFFAOYSA-N
MW497.96 g/mol
LogP2.59
Rot. Bonds5

About 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 11569564) has the molecular formula C24H25ClFN7O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID11569564
Molecular FormulaC24H25ClFN7O2
Molecular Weight497.96 g/mol
Exact Mass497.17
IUPAC Name2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C24H25ClFN7O2/c25-18-14-16(3-4-19(18)26)20-15-21(30-24(29-20)33-10-12-35-13-11-33)31-6-8-32(9-7-31)23-17(22(27)34)2-1-5-28-23/h1-5,14-15H,6-13H2,(H2,27,34)
InChIKeyCTCOFYLLVTZQTG-UHFFFAOYSA-N
XLogP2.59
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 11569564) is 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is NC(=O)c1cccnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is CTCOFYLLVTZQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O2/c25-18-14-16(3-4-19(18)26)20-15-21(30-24(29-20)33-10-12-35-13-11-33)31-6-8-32(9-7-31)23-17(22(27)34)2-1-5-28-23/h1-5,14-15H,6-13H2,(H2,27,34).
What are the key properties of 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 11569564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).