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

C26H28ClFN6O3 — CID 11562745

IUPACethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C26H28ClFN6O3/c1-2-37-25(35)19-4-3-7-29-24(19)33-10-8-32(9-11-33)23-17-22(18-5-6-21(28)20(27)16-18)30-26(31-23)34-12-14-36-15-13-34/h3-7,16-17H,2,8-15H2,1H3
InChIKeyRPRPMGDDVULZHF-UHFFFAOYSA-N
MW527.00 g/mol
LogP3.67
Rot. Bonds6

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

ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11562745) has the molecular formula C26H28ClFN6O3 and a molecular weight of 527.00 g/mol. Its IUPAC name is ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11562745
Molecular FormulaC26H28ClFN6O3
Molecular Weight527.00 g/mol
Exact Mass526.19
IUPAC Nameethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C26H28ClFN6O3/c1-2-37-25(35)19-4-3-7-29-24(19)33-10-8-32(9-11-33)23-17-22(18-5-6-21(28)20(27)16-18)30-26(31-23)34-12-14-36-15-13-34/h3-7,16-17H,2,8-15H2,1H3
InChIKeyRPRPMGDDVULZHF-UHFFFAOYSA-N
XLogP3.67
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 11562745) is ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is RPRPMGDDVULZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O3/c1-2-37-25(35)19-4-3-7-29-24(19)33-10-8-32(9-11-33)23-17-22(18-5-6-21(28)20(27)16-18)30-26(31-23)34-12-14-36-15-13-34/h3-7,16-17H,2,8-15H2,1H3.
What are the key properties of ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 527.00 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11562745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).