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

C33H36N10OS — CID 141079026

About 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

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 (PubChem CID 141079026) has the molecular formula C33H36N10OS and a molecular weight of 620.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 141079026
• Molecular Formula: C33H36N10OS
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.28
• IUPAC Name: 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
• SMILES: c1cnc(C2(c3nccs3)N(c3cnccn3)CC(N3CCNCC3)OC2(c2ccc3ccccc3n2)N2CCCCC2)nc1
• InChI: InChI=1S/C33H36N10OS/c1-4-18-42(19-5-1)33(27-10-9-25-7-2-3-8-26(25)40-27)32(31-39-17-22-45-31,30-37-11-6-12-38-30)43(28-23-35-13-14-36-28)24-29(44-33)41-20-15-34-16-21-41/h2-3,6-14,17,22-23,29,34H,1,4-5,15-16,18-21,24H2
• InChIKey: XROFVKJBNWQFDN-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-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-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine (CID 141079026) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1cnc(C2(c3nccs3)N(c3cnccn3)CC(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-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine?

The InChIKey is XROFVKJBNWQFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N10OS/c1-4-18-42(19-5-1)33(27-10-9-25-7-2-3-8-26(25)40-27)32(31-39-17-22-45-31,30-37-11-6-12-38-30)43(28-23-35-13-14-36-28)24-29(44-33)41-20-15-34-16-21-41/h2-3,6-14,17,22-23,29,34H,1,4-5,15-16,18-21,24H2.

What are the key properties of 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?

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 has a molecular weight of 620.79 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 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-2-quinolin-2-yl-3-(1,3-thiazol-2-yl)morpholine is sourced from PubChem (CID 141079026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).