N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine

C21H22F3N5O2S — CID 166629667

IUPACN-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILES[H]N=S(=O)(CCCN)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-31-19-10-14(22)3-4-17(19)20-18(24)11-27-21(29-20)28-16-8-13(7-15(23)9-16)12-32(26,30)6-2-5-25/h3-4,7-11,26H,2,5-6,12,25H2,1H3,(H,27,28,29)
InChIKeyBAWMBGZQLMTXMP-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.21
Rot. Bonds9

About N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine

N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine (PubChem CID 166629667) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
PubChem CID166629667
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC NameN-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILES[H]N=S(=O)(CCCN)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C21H22F3N5O2S/c1-31-19-10-14(22)3-4-17(19)20-18(24)11-27-21(29-20)28-16-8-13(7-15(23)9-16)12-32(26,30)6-2-5-25/h3-4,7-11,26H,2,5-6,12,25H2,1H3,(H,27,28,29)
InChIKeyBAWMBGZQLMTXMP-UHFFFAOYSA-N
XLogP4.21
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine (CID 166629667) is N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine is [H]N=S(=O)(CCCN)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is BAWMBGZQLMTXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-31-19-10-14(22)3-4-17(19)20-18(24)11-27-21(29-20)28-16-8-13(7-15(23)9-16)12-32(26,30)6-2-5-25/h3-4,7-11,26H,2,5-6,12,25H2,1H3,(H,27,28,29).
What are the key properties of N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 465.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-aminopropylsulfonimidoyl)methyl]-5-fluorophenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 166629667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).