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

C31H37N5O4S — CID 11273171

IUPAC[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)C4CCOCC4)cc3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C31H37N5O4S/c37-30(36-19-12-26(13-20-36)35-17-1-2-18-35)24-3-7-25(8-4-24)33-31-32-16-11-29(34-31)23-5-9-27(10-6-23)41(38,39)28-14-21-40-22-15-28/h3-11,16,26,28H,1-2,12-15,17-22H2,(H,32,33,34)
InChIKeyXFHQGCCMKUMCIE-UHFFFAOYSA-N
MW575.74 g/mol
LogP4.54
Rot. Bonds7

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

[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 11273171) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is [4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID11273171
Molecular FormulaC31H37N5O4S
Molecular Weight575.74 g/mol
Exact Mass575.26
IUPAC Name[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)C4CCOCC4)cc3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C31H37N5O4S/c37-30(36-19-12-26(13-20-36)35-17-1-2-18-35)24-3-7-25(8-4-24)33-31-32-16-11-29(34-31)23-5-9-27(10-6-23)41(38,39)28-14-21-40-22-15-28/h3-11,16,26,28H,1-2,12-15,17-22H2,(H,32,33,34)
InChIKeyXFHQGCCMKUMCIE-UHFFFAOYSA-N
XLogP4.54
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 11273171) is [4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)C4CCOCC4)cc3)n2)cc1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is XFHQGCCMKUMCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4S/c37-30(36-19-12-26(13-20-36)35-17-1-2-18-35)24-3-7-25(8-4-24)33-31-32-16-11-29(34-31)23-5-9-27(10-6-23)41(38,39)28-14-21-40-22-15-28/h3-11,16,26,28H,1-2,12-15,17-22H2,(H,32,33,34).
What are the key properties of [4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 575.74 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 11273171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).