4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline

C27H32FN7O — CID 142464177

IUPAC4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6C)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H32FN7O/c1-18-16-32(2)10-11-34(18)19-5-8-33(9-6-19)20-14-30-27-23(15-31-35(27)17-20)21-4-7-29-25-13-24(28)26(36-3)12-22(21)25/h4,7,12-15,17-19H,5-6,8-11,16H2,1-3H3
InChIKeySIWJGHUIBMCIFI-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.70
Rot. Bonds4

About 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline

4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline (PubChem CID 142464177) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline.

Molecular Properties

Compound Name4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
PubChem CID142464177
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6C)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H32FN7O/c1-18-16-32(2)10-11-34(18)19-5-8-33(9-6-19)20-14-30-27-23(15-31-35(27)17-20)21-4-7-29-25-13-24(28)26(36-3)12-22(21)25/h4,7,12-15,17-19H,5-6,8-11,16H2,1-3H3
InChIKeySIWJGHUIBMCIFI-UHFFFAOYSA-N
XLogP3.70
TPSA62.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline?
The IUPAC name of 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline (CID 142464177) is 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline.
What is the SMILES notation for 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline?
The canonical SMILES for 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline is COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6C)CC5)cnc34)ccnc2cc1F.
What is the InChIKey of 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline?
The InChIKey is SIWJGHUIBMCIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-18-16-32(2)10-11-34(18)19-5-8-33(9-6-19)20-14-30-27-23(15-31-35(27)17-20)21-4-7-29-25-13-24(28)26(36-3)12-22(21)25/h4,7,12-15,17-19H,5-6,8-11,16H2,1-3H3.
What are the key properties of 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline?
4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline has a molecular weight of 489.60 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2,4-dimethylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline is sourced from PubChem (CID 142464177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).