(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone

C27H30N4O5S — CID 11455223

IUPAC(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)C4CCOCC4)cc3)n2)cc1)N1CCC(O)CC1
InChIInChI=1S/C27H30N4O5S/c32-22-10-15-31(16-11-22)26(33)20-1-5-21(6-2-20)29-27-28-14-9-25(30-27)19-3-7-23(8-4-19)37(34,35)24-12-17-36-18-13-24/h1-9,14,22,24,32H,10-13,15-18H2,(H,28,29,30)
InChIKeyHCJRHCLHWYXZBP-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.44
Rot. Bonds6

About (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone

(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 11455223) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID11455223
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)C4CCOCC4)cc3)n2)cc1)N1CCC(O)CC1
InChIInChI=1S/C27H30N4O5S/c32-22-10-15-31(16-11-22)26(33)20-1-5-21(6-2-20)29-27-28-14-9-25(30-27)19-3-7-23(8-4-19)37(34,35)24-12-17-36-18-13-24/h1-9,14,22,24,32H,10-13,15-18H2,(H,28,29,30)
InChIKeyHCJRHCLHWYXZBP-UHFFFAOYSA-N
XLogP3.44
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone (CID 11455223) is (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone is O=C(c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)C4CCOCC4)cc3)n2)cc1)N1CCC(O)CC1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is HCJRHCLHWYXZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c32-22-10-15-31(16-11-22)26(33)20-1-5-21(6-2-20)29-27-28-14-9-25(30-27)19-3-7-23(8-4-19)37(34,35)24-12-17-36-18-13-24/h1-9,14,22,24,32H,10-13,15-18H2,(H,28,29,30).
What are the key properties of (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone?
(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 522.63 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 11455223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).