3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide

C31H31FN8O2 — CID 118463485

IUPAC3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
SMILESO=C(NCc1cn2cccnc2n1)c1ccc2nc(N3CCC(N4CCOCC4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C31H31FN8O2/c32-23-5-2-21(3-6-23)28-29(39-12-8-25(9-13-39)38-14-16-42-17-15-38)37-26-7-4-22(18-27(26)36-28)30(41)34-19-24-20-40-11-1-10-33-31(40)35-24/h1-7,10-11,18,20,25H,8-9,12-17,19H2,(H,34,41)
InChIKeyXYPACWGTXMXMDW-UHFFFAOYSA-N
MW566.64 g/mol
LogP3.71
Rot. Bonds6

About 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide

3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide (PubChem CID 118463485) has the molecular formula C31H31FN8O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
PubChem CID118463485
Molecular FormulaC31H31FN8O2
Molecular Weight566.64 g/mol
Exact Mass566.26
IUPAC Name3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
SMILESO=C(NCc1cn2cccnc2n1)c1ccc2nc(N3CCC(N4CCOCC4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C31H31FN8O2/c32-23-5-2-21(3-6-23)28-29(39-12-8-25(9-13-39)38-14-16-42-17-15-38)37-26-7-4-22(18-27(26)36-28)30(41)34-19-24-20-40-11-1-10-33-31(40)35-24/h1-7,10-11,18,20,25H,8-9,12-17,19H2,(H,34,41)
InChIKeyXYPACWGTXMXMDW-UHFFFAOYSA-N
XLogP3.71
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide (CID 118463485) is 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide is O=C(NCc1cn2cccnc2n1)c1ccc2nc(N3CCC(N4CCOCC4)CC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide?
The InChIKey is XYPACWGTXMXMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O2/c32-23-5-2-21(3-6-23)28-29(39-12-8-25(9-13-39)38-14-16-42-17-15-38)37-26-7-4-22(18-27(26)36-28)30(41)34-19-24-20-40-11-1-10-33-31(40)35-24/h1-7,10-11,18,20,25H,8-9,12-17,19H2,(H,34,41).
What are the key properties of 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide?
3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide has a molecular weight of 566.64 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).