7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane

C28H34N4O3S — CID 176625824

IUPAC7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane
SMILESCc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CCC5(C4)CN(S(C)(=O)=O)C5)n3)cc2)cc1
InChIInChI=1S/C28H34N4O3S/c1-21-5-7-22(8-6-21)27(2,3)23-9-11-25(12-10-23)35-17-24-13-15-29-26(30-24)31-16-14-28(18-31)19-32(20-28)36(4,33)34/h5-13,15H,14,16-20H2,1-4H3
InChIKeyWHDDRXQVEFSPIB-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.16
Rot. Bonds7

About 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane

7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane (PubChem CID 176625824) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane
PubChem CID176625824
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane
SMILESCc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CCC5(C4)CN(S(C)(=O)=O)C5)n3)cc2)cc1
InChIInChI=1S/C28H34N4O3S/c1-21-5-7-22(8-6-21)27(2,3)23-9-11-25(12-10-23)35-17-24-13-15-29-26(30-24)31-16-14-28(18-31)19-32(20-28)36(4,33)34/h5-13,15H,14,16-20H2,1-4H3
InChIKeyWHDDRXQVEFSPIB-UHFFFAOYSA-N
XLogP4.16
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane?
The IUPAC name of 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane (CID 176625824) is 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane is Cc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CCC5(C4)CN(S(C)(=O)=O)C5)n3)cc2)cc1.
What is the InChIKey of 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane?
The InChIKey is WHDDRXQVEFSPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-21-5-7-22(8-6-21)27(2,3)23-9-11-25(12-10-23)35-17-24-13-15-29-26(30-24)31-16-14-28(18-31)19-32(20-28)36(4,33)34/h5-13,15H,14,16-20H2,1-4H3.
What are the key properties of 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane?
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane has a molecular weight of 506.67 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 176625824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).