N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide

C18H22FN5O4S — CID 69012332

IUPACN-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(c1ncc(C(=O)c2cc(F)ccc2OC)c(N)n1)[C@@H]1CCNC1
InChIInChI=1S/C18H22FN5O4S/c1-3-29(26,27)24(12-6-7-21-9-12)18-22-10-14(17(20)23-18)16(25)13-8-11(19)4-5-15(13)28-2/h4-5,8,10,12,21H,3,6-7,9H2,1-2H3,(H2,20,22,23)/t12-/m1/s1
InChIKeyFNDWEXUMHKPJBD-GFCCVEGCSA-N
MW423.47 g/mol
LogP0.96
Rot. Bonds7

About N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide

N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 69012332) has the molecular formula C18H22FN5O4S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide
PubChem CID69012332
Molecular FormulaC18H22FN5O4S
Molecular Weight423.47 g/mol
Exact Mass423.14
IUPAC NameN-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(c1ncc(C(=O)c2cc(F)ccc2OC)c(N)n1)[C@@H]1CCNC1
InChIInChI=1S/C18H22FN5O4S/c1-3-29(26,27)24(12-6-7-21-9-12)18-22-10-14(17(20)23-18)16(25)13-8-11(19)4-5-15(13)28-2/h4-5,8,10,12,21H,3,6-7,9H2,1-2H3,(H2,20,22,23)/t12-/m1/s1
InChIKeyFNDWEXUMHKPJBD-GFCCVEGCSA-N
XLogP0.96
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 159841410
1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 161104832
[4-amino-2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 158051535
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 160618643
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone
CID 11722738
[4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 162243067
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid
CID 160760394
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid
CID 158797646
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane
CID 158485049
2-methoxy-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzamide
CID 119976329
2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
CID 87885896

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide (CID 69012332) is N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N(c1ncc(C(=O)c2cc(F)ccc2OC)c(N)n1)[C@@H]1CCNC1.
What is the InChIKey of N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is FNDWEXUMHKPJBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22FN5O4S/c1-3-29(26,27)24(12-6-7-21-9-12)18-22-10-14(17(20)23-18)16(25)13-8-11(19)4-5-15(13)28-2/h4-5,8,10,12,21H,3,6-7,9H2,1-2H3,(H2,20,22,23)/t12-/m1/s1.
What are the key properties of N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide?
N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 423.47 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]-N-[(3R)-pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 69012332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).