5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine

C21H20F2N4O2S — CID 71515671

IUPAC5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)c4c3OCCC4)n2)c1
InChIInChI=1S/C21H20F2N4O2S/c1-30(24,28)12-13-4-2-5-14(10-13)26-21-25-11-18(23)19(27-21)16-7-8-17(22)15-6-3-9-29-20(15)16/h2,4-5,7-8,10-11,24H,3,6,9,12H2,1H3,(H,25,26,27)
InChIKeyUVWWPAKETZTOBL-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.67
Rot. Bonds5

About 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine

5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 71515671) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
PubChem CID71515671
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)c4c3OCCC4)n2)c1
InChIInChI=1S/C21H20F2N4O2S/c1-30(24,28)12-13-4-2-5-14(10-13)26-21-25-11-18(23)19(27-21)16-7-8-17(22)15-6-3-9-29-20(15)16/h2,4-5,7-8,10-11,24H,3,6,9,12H2,1H3,(H,25,26,27)
InChIKeyUVWWPAKETZTOBL-UHFFFAOYSA-N
XLogP4.67
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 89445452
4-(2,4-difluorophenyl)-5-fluoro-N-[3-methyl-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 74763210
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616
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CID 144552718
4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
CID 71618282
2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
CID 71509029
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
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4-[4-fluoro-2-[1-(4-fluorophenyl)ethoxy]phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
CID 71618467
N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102472
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 118419634
(5,23-difluoro-8-oxa-13,19,21,24-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14(25),15,17,20,22-nonaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane
CID 129023112

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (CID 71515671) is 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)c4c3OCCC4)n2)c1.
What is the InChIKey of 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is UVWWPAKETZTOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-30(24,28)12-13-4-2-5-14(10-13)26-21-25-11-18(23)19(27-21)16-7-8-17(22)15-6-3-9-29-20(15)16/h2,4-5,7-8,10-11,24H,3,6,9,12H2,1H3,(H,25,26,27).
What are the key properties of 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 430.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71515671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).