6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C27H33N7O — CID 142464269

IUPAC6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCCOc1ccc2nccc(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)c2c1
InChIInChI=1S/C27H33N7O/c1-3-35-22-4-5-26-24(16-22)23(6-9-28-26)25-18-30-34-19-21(17-29-27(25)34)32-10-7-20(8-11-32)33-14-12-31(2)13-15-33/h4-6,9,16-20H,3,7-8,10-15H2,1-2H3
InChIKeyMHKQEZQAUKOFSS-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.56
Rot. Bonds5

About 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 142464269) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID142464269
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCCOc1ccc2nccc(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)c2c1
InChIInChI=1S/C27H33N7O/c1-3-35-22-4-5-26-24(16-22)23(6-9-28-26)25-18-30-34-19-21(17-29-27(25)34)32-10-7-20(8-11-32)33-14-12-31(2)13-15-33/h4-6,9,16-20H,3,7-8,10-15H2,1-2H3
InChIKeyMHKQEZQAUKOFSS-UHFFFAOYSA-N
XLogP3.56
TPSA62.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 142464269) is 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is CCOc1ccc2nccc(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)c2c1.
What is the InChIKey of 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is MHKQEZQAUKOFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-3-35-22-4-5-26-24(16-22)23(6-9-28-26)25-18-30-34-19-21(17-29-27(25)34)32-10-7-20(8-11-32)33-14-12-31(2)13-15-33/h4-6,9,16-20H,3,7-8,10-15H2,1-2H3.
What are the key properties of 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 471.61 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 142464269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).