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

C26H29F2N7O — CID 142464204

IUPAC7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)C(F)C5)cnc34)ccnc2cc1F
InChIInChI=1S/C26H29F2N7O/c1-32-7-9-33(10-8-32)24-4-6-34(16-22(24)28)17-13-30-26-20(14-31-35(26)15-17)18-3-5-29-23-12-21(27)25(36-2)11-19(18)23/h3,5,11-15,22,24H,4,6-10,16H2,1-2H3
InChIKeyWOTPNOJJJWFKAO-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.26
Rot. Bonds4

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

7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline (PubChem CID 142464204) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is 7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline.

Molecular Properties

Compound Name7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline
PubChem CID142464204
Molecular FormulaC26H29F2N7O
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)C(F)C5)cnc34)ccnc2cc1F
InChIInChI=1S/C26H29F2N7O/c1-32-7-9-33(10-8-32)24-4-6-34(16-22(24)28)17-13-30-26-20(14-31-35(26)15-17)18-3-5-29-23-12-21(27)25(36-2)11-19(18)23/h3,5,11-15,22,24H,4,6-10,16H2,1-2H3
InChIKeyWOTPNOJJJWFKAO-UHFFFAOYSA-N
XLogP3.26
TPSA62.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline?
The IUPAC name of 7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline (CID 142464204) is 7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline.
What is the SMILES notation for 7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline?
The canonical SMILES for 7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline is COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)C(F)C5)cnc34)ccnc2cc1F.
What is the InChIKey of 7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline?
The InChIKey is WOTPNOJJJWFKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-32-7-9-33(10-8-32)24-4-6-34(16-22(24)28)17-13-30-26-20(14-31-35(26)15-17)18-3-5-29-23-12-21(27)25(36-2)11-19(18)23/h3,5,11-15,22,24H,4,6-10,16H2,1-2H3.
What are the key properties of 7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline?
7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline has a molecular weight of 493.56 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[6-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxyquinoline is sourced from PubChem (CID 142464204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).