1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one

C53H60F2N14O5 — CID 157171764

IUPAC1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one
SMILESC.CN1CCNCC1=O.COc1cc2c(-c3cnn4cc(N5CCC(=O)CC5)cnc34)ccnc2cc1F.COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)C(=O)C6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C26H28FN7O2.C21H18FN5O2.C5H10N2O.CH4/c1-31-9-10-33(16-25(31)35)17-4-7-32(8-5-17)18-13-29-26-21(14-30-34(26)15-18)19-3-6-28-23-12-22(27)24(36-2)11-20(19)23;1-29-20-8-16-15(2-5-23-19(16)9-18(20)22)17-11-25-27-12-13(10-24-21(17)27)26-6-3-14(28)4-7-26;1-7-3-2-6-4-5(7)8;/h3,6,11-15,17H,4-5,7-10,16H2,1-2H3;2,5,8-12H,3-4,6-7H2,1H3;6H,2-4H2,1H3;1H4
InChIKeyANNWYNLWTOIQGC-UHFFFAOYSA-N
MW1011.15 g/mol
LogP5.78
Rot. Bonds7

About 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one

1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one (PubChem CID 157171764) has the molecular formula C53H60F2N14O5 and a molecular weight of 1011.15 g/mol. Its IUPAC name is 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one
PubChem CID157171764
Molecular FormulaC53H60F2N14O5
Molecular Weight1011.15 g/mol
Exact Mass1010.48
IUPAC Name1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one
SMILESC.CN1CCNCC1=O.COc1cc2c(-c3cnn4cc(N5CCC(=O)CC5)cnc34)ccnc2cc1F.COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)C(=O)C6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C26H28FN7O2.C21H18FN5O2.C5H10N2O.CH4/c1-31-9-10-33(16-25(31)35)17-4-7-32(8-5-17)18-13-29-26-21(14-30-34(26)15-18)19-3-6-28-23-12-22(27)24(36-2)11-20(19)23;1-29-20-8-16-15(2-5-23-19(16)9-18(20)22)17-11-25-27-12-13(10-24-21(17)27)26-6-3-14(28)4-7-26;1-7-3-2-6-4-5(7)8;/h3,6,11-15,17H,4-5,7-10,16H2,1-2H3;2,5,8-12H,3-4,6-7H2,1H3;6H,2-4H2,1H3;1H4
InChIKeyANNWYNLWTOIQGC-UHFFFAOYSA-N
XLogP5.78
TPSA184.06 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.15
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one?
The IUPAC name of 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one (CID 157171764) is 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one.
What is the SMILES notation for 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one?
The canonical SMILES for 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one is C.CN1CCNCC1=O.COc1cc2c(-c3cnn4cc(N5CCC(=O)CC5)cnc34)ccnc2cc1F.COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)C(=O)C6)CC5)cnc34)ccnc2cc1F.
What is the InChIKey of 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one?
The InChIKey is ANNWYNLWTOIQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2.C21H18FN5O2.C5H10N2O.CH4/c1-31-9-10-33(16-25(31)35)17-4-7-32(8-5-17)18-13-29-26-21(14-30-34(26)15-18)19-3-6-28-23-12-22(27)24(36-2)11-20(19)23;1-29-20-8-16-15(2-5-23-19(16)9-18(20)22)17-11-25-27-12-13(10-24-21(17)27)26-6-3-14(28)4-7-26;1-7-3-2-6-4-5(7)8;/h3,6,11-15,17H,4-5,7-10,16H2,1-2H3;2,5,8-12H,3-4,6-7H2,1H3;6H,2-4H2,1H3;1H4.
What are the key properties of 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one?
1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one has a molecular weight of 1011.15 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-one;4-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one;methane;1-methylpiperazin-2-one is sourced from PubChem (CID 157171764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).