1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol

C25H31N5O4S — CID 146177462

IUPAC1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ccc(CS(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)cc1
InChIInChI=1S/C25H31N5O4S/c1-25(2,31)17-29-21-5-3-18(4-6-21)16-35(32,33)23-12-19(20-14-27-24(26)28-15-20)11-22(13-23)30-7-9-34-10-8-30/h3-6,11-15,29,31H,7-10,16-17H2,1-2H3,(H2,26,27,28)
InChIKeyJHTBZCUFQREXRY-UHFFFAOYSA-N
MW497.62 g/mol
LogP2.72
Rot. Bonds8

About 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol

1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol (PubChem CID 146177462) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol
PubChem CID146177462
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ccc(CS(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)cc1
InChIInChI=1S/C25H31N5O4S/c1-25(2,31)17-29-21-5-3-18(4-6-21)16-35(32,33)23-12-19(20-14-27-24(26)28-15-20)11-22(13-23)30-7-9-34-10-8-30/h3-6,11-15,29,31H,7-10,16-17H2,1-2H3,(H2,26,27,28)
InChIKeyJHTBZCUFQREXRY-UHFFFAOYSA-N
XLogP2.72
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol (CID 146177462) is 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol is CC(C)(O)CNc1ccc(CS(=O)(=O)c2cc(-c3cnc(N)nc3)cc(N3CCOCC3)c2)cc1.
What is the InChIKey of 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol?
The InChIKey is JHTBZCUFQREXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-25(2,31)17-29-21-5-3-18(4-6-21)16-35(32,33)23-12-19(20-14-27-24(26)28-15-20)11-22(13-23)30-7-9-34-10-8-30/h3-6,11-15,29,31H,7-10,16-17H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol?
1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol has a molecular weight of 497.62 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-aminopyrimidin-5-yl)-5-morpholin-4-ylphenyl]sulfonylmethyl]anilino]-2-methylpropan-2-ol is sourced from PubChem (CID 146177462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).