6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C27H33N7O2 — CID 142464352

IUPAC6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCOc1cc2nccc(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)c2cc1OC
InChIInChI=1S/C27H33N7O2/c1-31-10-12-33(13-11-31)19-5-8-32(9-6-19)20-16-29-27-23(17-30-34(27)18-20)21-4-7-28-24-15-26(36-3)25(35-2)14-22(21)24/h4,7,14-19H,5-6,8-13H2,1-3H3
InChIKeyUDJCEVDMMDHIFU-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.18
Rot. Bonds5

About 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 142464352) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID142464352
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCOc1cc2nccc(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)c2cc1OC
InChIInChI=1S/C27H33N7O2/c1-31-10-12-33(13-11-31)19-5-8-32(9-6-19)20-16-29-27-23(17-30-34(27)18-20)21-4-7-28-24-15-26(36-3)25(35-2)14-22(21)24/h4,7,14-19H,5-6,8-13H2,1-3H3
InChIKeyUDJCEVDMMDHIFU-UHFFFAOYSA-N
XLogP3.18
TPSA71.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 142464352) is 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is COc1cc2nccc(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is UDJCEVDMMDHIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-31-10-12-33(13-11-31)19-5-8-32(9-6-19)20-16-29-27-23(17-30-34(27)18-20)21-4-7-28-24-15-26(36-3)25(35-2)14-22(21)24/h4,7,14-19H,5-6,8-13H2,1-3H3.
What are the key properties of 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 487.61 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 142464352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).