2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide

C20H18FN5O2S — CID 138711629

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)NC3CCNC3=O)cc2F)cn1
InChIInChI=1S/C20H18FN5O2S/c21-16-9-12(5-6-14(16)13-10-24-20(22)25-11-13)15-3-1-2-4-18(15)29(28)26-17-7-8-23-19(17)27/h1-6,9-11,17,26H,7-8H2,(H,23,27)(H2,22,24,25)
InChIKeyYOPCRYVAWNJTOK-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.03
Rot. Bonds5

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide (PubChem CID 138711629) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide
PubChem CID138711629
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)NC3CCNC3=O)cc2F)cn1
InChIInChI=1S/C20H18FN5O2S/c21-16-9-12(5-6-14(16)13-10-24-20(22)25-11-13)15-3-1-2-4-18(15)29(28)26-17-7-8-23-19(17)27/h1-6,9-11,17,26H,7-8H2,(H,23,27)(H2,22,24,25)
InChIKeyYOPCRYVAWNJTOK-UHFFFAOYSA-N
XLogP2.03
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-fluoro-4-(2-methylsulfinylphenyl)phenyl]pyrimidin-2-amine
CID 137396080
6-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfinylpyrimidin-4-amine
CID 138712024
5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine
CID 144679120
N-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]pyrrolidine-1-sulfinamide
CID 137396073
5-[2-fluoro-4-[2-(3-methylazetidin-1-yl)sulfonylphenyl]phenyl]pyrimidin-2-amine
CID 134231964
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 90314566
5-[2-fluoro-4-(2-pyrimidin-2-yloxyphenyl)phenyl]pyrimidin-2-amine
CID 90314938
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 90314186
1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one
CID 123818234
5-[2-fluoro-4-[2-(oxan-4-ylmethylsulfinyl)-3-pyridinyl]phenyl]pyrimidin-2-amine
CID 138712346
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90314561
N-(2-aminoethyl)-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfinamide
CID 138711929

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide (CID 138711629) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide is Nc1ncc(-c2ccc(-c3ccccc3S(=O)NC3CCNC3=O)cc2F)cn1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide?
The InChIKey is YOPCRYVAWNJTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-16-9-12(5-6-14(16)13-10-24-20(22)25-11-13)15-3-1-2-4-18(15)29(28)26-17-7-8-23-19(17)27/h1-6,9-11,17,26H,7-8H2,(H,23,27)(H2,22,24,25).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide has a molecular weight of 411.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-oxopyrrolidin-3-yl)benzenesulfinamide is sourced from PubChem (CID 138711629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).