6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine

C37H39N11OS — CID 141079032

IUPAC6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine
SMILESc1cnc(C2(c3nccs3)N(c3cnccn3)CC(c3ccc[nH]3)(N3CCNCC3)OC2(c2ccc3ccccc3n2)N2CCCCC2)nc1
InChIInChI=1S/C37H39N11OS/c1-4-21-47(22-5-1)37(31-12-11-28-8-2-3-9-29(28)45-31)36(34-44-20-25-50-34,33-42-14-7-15-43-33)48(32-26-39-16-17-41-32)27-35(49-37,30-10-6-13-40-30)46-23-18-38-19-24-46/h2-3,6-17,20,25-26,38,40H,1,4-5,18-19,21-24,27H2
InChIKeyJBJAFRNAEHNDAF-UHFFFAOYSA-N
MW685.86 g/mol
LogP4.48
Rot. Bonds7

About 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine

6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine (PubChem CID 141079032) has the molecular formula C37H39N11OS and a molecular weight of 685.86 g/mol. Its IUPAC name is 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine.

Molecular Properties

Compound Name6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine
PubChem CID141079032
Molecular FormulaC37H39N11OS
Molecular Weight685.86 g/mol
Exact Mass685.31
IUPAC Name6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine
SMILESc1cnc(C2(c3nccs3)N(c3cnccn3)CC(c3ccc[nH]3)(N3CCNCC3)OC2(c2ccc3ccccc3n2)N2CCCCC2)nc1
InChIInChI=1S/C37H39N11OS/c1-4-21-47(22-5-1)37(31-12-11-28-8-2-3-9-29(28)45-31)36(34-44-20-25-50-34,33-42-14-7-15-43-33)48(32-26-39-16-17-41-32)27-35(49-37,30-10-6-13-40-30)46-23-18-38-19-24-46/h2-3,6-17,20,25-26,38,40H,1,4-5,18-19,21-24,27H2
InChIKeyJBJAFRNAEHNDAF-UHFFFAOYSA-N
XLogP4.48
TPSA124.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.86
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine with MolForge

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Launch Full Analysis

Related Compounds

8-(((1H-benzo[d]imidazol-2-yl)methyl)thio)-2,2-dimethyl-5-morpholino-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CID 1257444
6-(1,3-Benzothiazol-2-yl)-4-piperidin-1-yl-3-pyrazin-2-yl-3-pyridazin-3-yl-2-pyridin-2-yl-2-pyrimidin-2-yl-6-(1,3-thiazolidin-2-yl)morpholine
CID 141054313
6-Piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine
CID 141079026

Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine?
The IUPAC name of 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine (CID 141079032) is 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine.
What is the SMILES notation for 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine?
The canonical SMILES for 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine is c1cnc(C2(c3nccs3)N(c3cnccn3)CC(c3ccc[nH]3)(N3CCNCC3)OC2(c2ccc3ccccc3n2)N2CCCCC2)nc1.
What is the InChIKey of 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine?
The InChIKey is JBJAFRNAEHNDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N11OS/c1-4-21-47(22-5-1)37(31-12-11-28-8-2-3-9-29(28)45-31)36(34-44-20-25-50-34,33-42-14-7-15-43-33)48(32-26-39-16-17-41-32)27-35(49-37,30-10-6-13-40-30)46-23-18-38-19-24-46/h2-3,6-17,20,25-26,38,40H,1,4-5,18-19,21-24,27H2.
What are the key properties of 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine?
6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine has a molecular weight of 685.86 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-yl-2-piperidin-1-yl-4-pyrazin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine is sourced from PubChem (CID 141079032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).