4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid

C23H21BrFN5O3 — CID 56849007

IUPAC4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H21BrFN5O3/c1-33-23(22(31)32)6-4-12(5-7-23)19-18(24)20(26)30-21(29-19)16(11-28-30)14-8-13-9-15(25)2-3-17(13)27-10-14/h2-3,8-12H,4-7,26H2,1H3,(H,31,32)
InChIKeyIWSHUBYBSSAGCS-UHFFFAOYSA-N
MW514.36 g/mol
LogP4.56
Rot. Bonds4

About 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid (PubChem CID 56849007) has the molecular formula C23H21BrFN5O3 and a molecular weight of 514.36 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
PubChem CID56849007
Molecular FormulaC23H21BrFN5O3
Molecular Weight514.36 g/mol
Exact Mass513.08
IUPAC Name4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H21BrFN5O3/c1-33-23(22(31)32)6-4-12(5-7-23)19-18(24)20(26)30-21(29-19)16(11-28-30)14-8-13-9-15(25)2-3-17(13)27-10-14/h2-3,8-12H,4-7,26H2,1H3,(H,31,32)
InChIKeyIWSHUBYBSSAGCS-UHFFFAOYSA-N
XLogP4.56
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.36
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid (CID 56849007) is 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid is COC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
The InChIKey is IWSHUBYBSSAGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5O3/c1-33-23(22(31)32)6-4-12(5-7-23)19-18(24)20(26)30-21(29-19)16(11-28-30)14-8-13-9-15(25)2-3-17(13)27-10-14/h2-3,8-12H,4-7,26H2,1H3,(H,31,32).
What are the key properties of 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid has a molecular weight of 514.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 56849007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).