4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

C20H20FN5O2S — CID 141211169

IUPAC4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESO=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N1CCCC1
InChIInChI=1S/C20H20FN5O2S/c21-15-3-5-16(6-4-15)23-19-11-12-22-20(25-19)24-17-7-9-18(10-8-17)29(27,28)26-13-1-2-14-26/h3-12H,1-2,13-14H2,(H2,22,23,24,25)
InChIKeyYKGICBUKFYOKGE-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.89
Rot. Bonds6

About 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 141211169) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID141211169
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESO=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N1CCCC1
InChIInChI=1S/C20H20FN5O2S/c21-15-3-5-16(6-4-15)23-19-11-12-22-20(25-19)24-17-7-9-18(10-8-17)29(27,28)26-13-1-2-14-26/h3-12H,1-2,13-14H2,(H2,22,23,24,25)
InChIKeyYKGICBUKFYOKGE-UHFFFAOYSA-N
XLogP3.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-2-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274788
2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 59274781
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274695
4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274865
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274920
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59828510
1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol
CID 59274825
6-fluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)quinolin-4-amine
CID 39850740
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 69229290
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 141211169) is 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is O=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N1CCCC1.
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YKGICBUKFYOKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-15-3-5-16(6-4-15)23-19-11-12-22-20(25-19)24-17-7-9-18(10-8-17)29(27,28)26-13-1-2-14-26/h3-12H,1-2,13-14H2,(H2,22,23,24,25).
What are the key properties of 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 413.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141211169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).