N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine

C23H23N5O2S — CID 156576308

IUPACN-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
SMILES[H]N=S(=O)(c1ccc(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)c(OC)c1)C1CC1
InChIInChI=1S/C23H23N5O2S/c1-14-12-26-23(28-22(14)18-13-25-19-6-4-3-5-17(18)19)27-20-10-9-16(11-21(20)30-2)31(24,29)15-7-8-15/h3-6,9-13,15,24-25H,7-8H2,1-2H3,(H,26,27,28)
InChIKeyGBBZRPIIVAMOSO-UHFFFAOYSA-N
MW433.54 g/mol
LogP5.25
Rot. Bonds6

About N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine

N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine (PubChem CID 156576308) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
PubChem CID156576308
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
SMILES[H]N=S(=O)(c1ccc(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)c(OC)c1)C1CC1
InChIInChI=1S/C23H23N5O2S/c1-14-12-26-23(28-22(14)18-13-25-19-6-4-3-5-17(18)19)27-20-10-9-16(11-21(20)30-2)31(24,29)15-7-8-15/h3-6,9-13,15,24-25H,7-8H2,1-2H3,(H,26,27,28)
InChIKeyGBBZRPIIVAMOSO-UHFFFAOYSA-N
XLogP5.25
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
The IUPAC name of N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine (CID 156576308) is N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
The canonical SMILES for N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine is [H]N=S(=O)(c1ccc(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)c(OC)c1)C1CC1.
What is the InChIKey of N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
The InChIKey is GBBZRPIIVAMOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-14-12-26-23(28-22(14)18-13-25-19-6-4-3-5-17(18)19)27-20-10-9-16(11-21(20)30-2)31(24,29)15-7-8-15/h3-6,9-13,15,24-25H,7-8H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine?
N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine has a molecular weight of 433.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 156576308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).