1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol

C30H35FN6O2 — CID 142464258

IUPAC1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol
SMILESC=C1C(C)CCN(C2CCN(c3cnc4c(-c5ccnc6cc(F)c(OC)cc56)cnn4c3)CC2)CCC1O
InChIInChI=1S/C30H35FN6O2/c1-19-5-10-35(13-8-28(38)20(19)2)21-6-11-36(12-7-21)22-16-33-30-25(17-34-37(30)18-22)23-4-9-32-27-15-26(31)29(39-3)14-24(23)27/h4,9,14-19,21,28,38H,2,5-8,10-13H2,1,3H3
InChIKeyPMZVPCOCOQLTTI-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.71
Rot. Bonds4

About 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol

1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol (PubChem CID 142464258) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol.

Molecular Properties

Compound Name1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol
PubChem CID142464258
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC Name1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol
SMILESC=C1C(C)CCN(C2CCN(c3cnc4c(-c5ccnc6cc(F)c(OC)cc56)cnn4c3)CC2)CCC1O
InChIInChI=1S/C30H35FN6O2/c1-19-5-10-35(13-8-28(38)20(19)2)21-6-11-36(12-7-21)22-16-33-30-25(17-34-37(30)18-22)23-4-9-32-27-15-26(31)29(39-3)14-24(23)27/h4,9,14-19,21,28,38H,2,5-8,10-13H2,1,3H3
InChIKeyPMZVPCOCOQLTTI-UHFFFAOYSA-N
XLogP4.71
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol with MolForge

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Related Compounds

7-fluoro-6-methoxy-4-[6-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464191
1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylpiperidin-4-amine
CID 142464391
4-[6-[4-(azetidin-3-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
CID 142464185
1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]azetidin-3-ol
CID 142464334
6-chloro-7-fluoro-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464144
ethane;7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 142464168
4-[6-[4-(2-azidopropan-2-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methoxyquinoline
CID 167058477
7-fluoro-6-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrrolo[1,2-a]pyrimidin-8-yl]quinoline
CID 166691444
4-[6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-fluoro-6-methylquinoline
CID 158644753
3-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 146663932
7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 170442659
7-fluoro-6-methyl-4-[6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;methane;6-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 160759263

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol?
The IUPAC name of 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol (CID 142464258) is 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol.
What is the SMILES notation for 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol?
The canonical SMILES for 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol is C=C1C(C)CCN(C2CCN(c3cnc4c(-c5ccnc6cc(F)c(OC)cc56)cnn4c3)CC2)CCC1O.
What is the InChIKey of 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol?
The InChIKey is PMZVPCOCOQLTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-19-5-10-35(13-8-28(38)20(19)2)21-6-11-36(12-7-21)22-16-33-30-25(17-34-37(30)18-22)23-4-9-32-27-15-26(31)29(39-3)14-24(23)27/h4,9,14-19,21,28,38H,2,5-8,10-13H2,1,3H3.
What are the key properties of 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol?
1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol has a molecular weight of 530.65 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(7-fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-6-methyl-5-methylideneazocan-4-ol is sourced from PubChem (CID 142464258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).