3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol

C24H26N4O3S — CID 69442412

IUPAC3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
SMILESCc1nc(Nc2ccc(S(=O)(=O)C3CCNCC3)cc2)ncc1C=Cc1cccc(O)c1
InChIInChI=1S/C24H26N4O3S/c1-17-19(6-5-18-3-2-4-21(29)15-18)16-26-24(27-17)28-20-7-9-22(10-8-20)32(30,31)23-11-13-25-14-12-23/h2-10,15-16,23,25,29H,11-14H2,1H3,(H,26,27,28)
InChIKeyBJZMEDYYUHNQSP-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.93
Rot. Bonds6

About 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol

3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol (PubChem CID 69442412) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol.

Molecular Properties

Compound Name3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
PubChem CID69442412
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
SMILESCc1nc(Nc2ccc(S(=O)(=O)C3CCNCC3)cc2)ncc1C=Cc1cccc(O)c1
InChIInChI=1S/C24H26N4O3S/c1-17-19(6-5-18-3-2-4-21(29)15-18)16-26-24(27-17)28-20-7-9-22(10-8-20)32(30,31)23-11-13-25-14-12-23/h2-10,15-16,23,25,29H,11-14H2,1H3,(H,26,27,28)
InChIKeyBJZMEDYYUHNQSP-UHFFFAOYSA-N
XLogP3.93
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The IUPAC name of 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol (CID 69442412) is 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol.
What is the SMILES notation for 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The canonical SMILES for 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol is Cc1nc(Nc2ccc(S(=O)(=O)C3CCNCC3)cc2)ncc1C=Cc1cccc(O)c1.
What is the InChIKey of 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The InChIKey is BJZMEDYYUHNQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-17-19(6-5-18-3-2-4-21(29)15-18)16-26-24(27-17)28-20-7-9-22(10-8-20)32(30,31)23-11-13-25-14-12-23/h2-10,15-16,23,25,29H,11-14H2,1H3,(H,26,27,28).
What are the key properties of 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol has a molecular weight of 450.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol is sourced from PubChem (CID 69442412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).