3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C24H28FN5O3S — CID 91322521

IUPAC3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCC(CCS(C)(=O)=O)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(NC)c1COC
InChIInChI=1S/C24H28FN5O3S/c1-5-15(8-9-34(4,31)32)22-20(14-33-3)23(26-2)30-24(29-22)19(13-28-30)17-10-16-11-18(25)6-7-21(16)27-12-17/h6-7,10-13,15,26H,5,8-9,14H2,1-4H3
InChIKeyLXFGMHLSNIYKCA-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.20
Rot. Bonds9

About 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 91322521) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID91322521
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCC(CCS(C)(=O)=O)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(NC)c1COC
InChIInChI=1S/C24H28FN5O3S/c1-5-15(8-9-34(4,31)32)22-20(14-33-3)23(26-2)30-24(29-22)19(13-28-30)17-10-16-11-18(25)6-7-21(16)27-12-17/h6-7,10-13,15,26H,5,8-9,14H2,1-4H3
InChIKeyLXFGMHLSNIYKCA-UHFFFAOYSA-N
XLogP4.20
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US10071079, Example 200
CID 132272096
US10071079, Example 203
CID 132272097
7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine
CID 46871297
1-[7-Amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 46945944
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268993
3-(6-fluoroquinolin-3-yl)-5-(1-(tetrahydro-2H-pyran-4-ylamino)ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 66584734
2-[1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 66613680
2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 66613681
6-Bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methylsulfonylmethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 66735851
7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-amine
CID 66821994
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide
CID 67031385
N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-(4-fluorophenyl)ethanesulfonamide
CID 67031498

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 91322521) is 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is CCC(CCS(C)(=O)=O)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(NC)c1COC.
What is the InChIKey of 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LXFGMHLSNIYKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-5-15(8-9-34(4,31)32)22-20(14-33-3)23(26-2)30-24(29-22)19(13-28-30)17-10-16-11-18(25)6-7-21(16)27-12-17/h6-7,10-13,15,26H,5,8-9,14H2,1-4H3.
What are the key properties of 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 485.59 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 91322521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).