2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine

C25H27FN6O — CID 166562532

IUPAC2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine
SMILESCOc1cc2c(-c3cnn4cc(N5CC6(CC(N(C)C)C6)C5)cnc34)cc(C)nc2cc1F
InChIInChI=1S/C25H27FN6O/c1-15-5-18(19-6-23(33-4)21(26)7-22(19)29-15)20-11-28-32-12-17(10-27-24(20)32)31-13-25(14-31)8-16(9-25)30(2)3/h5-7,10-12,16H,8-9,13-14H2,1-4H3
InChIKeyIODJBQVRCBSQQQ-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.93
Rot. Bonds4

About 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine

2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine (PubChem CID 166562532) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound Name2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine
PubChem CID166562532
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine
SMILESCOc1cc2c(-c3cnn4cc(N5CC6(CC(N(C)C)C6)C5)cnc34)cc(C)nc2cc1F
InChIInChI=1S/C25H27FN6O/c1-15-5-18(19-6-23(33-4)21(26)7-22(19)29-15)20-11-28-32-12-17(10-27-24(20)32)31-13-25(14-31)8-16(9-25)30(2)3/h5-7,10-12,16H,8-9,13-14H2,1-4H3
InChIKeyIODJBQVRCBSQQQ-UHFFFAOYSA-N
XLogP3.93
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine?
The IUPAC name of 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine (CID 166562532) is 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine.
What is the SMILES notation for 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine?
The canonical SMILES for 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine is COc1cc2c(-c3cnn4cc(N5CC6(CC(N(C)C)C6)C5)cnc34)cc(C)nc2cc1F.
What is the InChIKey of 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine?
The InChIKey is IODJBQVRCBSQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-15-5-18(19-6-23(33-4)21(26)7-22(19)29-15)20-11-28-32-12-17(10-27-24(20)32)31-13-25(14-31)8-16(9-25)30(2)3/h5-7,10-12,16H,8-9,13-14H2,1-4H3.
What are the key properties of 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine?
2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine has a molecular weight of 446.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-fluoro-6-methoxy-2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethyl-2-azaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 166562532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).