4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine

C28H29N9O2 — CID 123133253

IUPAC4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
SMILESc1ccc2nc(OCc3cn4c(-c5cnc(N6CCNCC6)nc5)cnc(N5CCOCC5)c4n3)ccc2c1
InChIInChI=1S/C28H29N9O2/c1-2-4-23-20(3-1)5-6-25(34-23)39-19-22-18-37-24(17-30-26(27(37)33-22)35-11-13-38-14-12-35)21-15-31-28(32-16-21)36-9-7-29-8-10-36/h1-6,15-18,29H,7-14,19H2
InChIKeyMVOFTVXPKQSNRT-UHFFFAOYSA-N
MW523.60 g/mol
LogP2.56
Rot. Bonds6

About 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine

4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine (PubChem CID 123133253) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
PubChem CID123133253
Molecular FormulaC28H29N9O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
SMILESc1ccc2nc(OCc3cn4c(-c5cnc(N6CCNCC6)nc5)cnc(N5CCOCC5)c4n3)ccc2c1
InChIInChI=1S/C28H29N9O2/c1-2-4-23-20(3-1)5-6-25(34-23)39-19-22-18-37-24(17-30-26(27(37)33-22)35-11-13-38-14-12-35)21-15-31-28(32-16-21)36-9-7-29-8-10-36/h1-6,15-18,29H,7-14,19H2
InChIKeyMVOFTVXPKQSNRT-UHFFFAOYSA-N
XLogP2.56
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine?
The IUPAC name of 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine (CID 123133253) is 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine.
What is the SMILES notation for 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine?
The canonical SMILES for 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine is c1ccc2nc(OCc3cn4c(-c5cnc(N6CCNCC6)nc5)cnc(N5CCOCC5)c4n3)ccc2c1.
What is the InChIKey of 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine?
The InChIKey is MVOFTVXPKQSNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2/c1-2-4-23-20(3-1)5-6-25(34-23)39-19-22-18-37-24(17-30-26(27(37)33-22)35-11-13-38-14-12-35)21-15-31-28(32-16-21)36-9-7-29-8-10-36/h1-6,15-18,29H,7-14,19H2.
What are the key properties of 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine?
4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine has a molecular weight of 523.60 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine is sourced from PubChem (CID 123133253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).