7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane

C28H32N4O2 — CID 176626346

IUPAC7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane
SMILESCc1ccc(C2(c3ccc(OCc4ccnc(N5CCC6(CC5)CNC6)n4)cc3)COC2)cc1
InChIInChI=1S/C28H32N4O2/c1-21-2-4-22(5-3-21)28(19-33-20-28)23-6-8-25(9-7-23)34-16-24-10-13-30-26(31-24)32-14-11-27(12-15-32)17-29-18-27/h2-10,13,29H,11-12,14-20H2,1H3
InChIKeySOJBLAQDFDQDHJ-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.87
Rot. Bonds6

About 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane

7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane (PubChem CID 176626346) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane
PubChem CID176626346
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane
SMILESCc1ccc(C2(c3ccc(OCc4ccnc(N5CCC6(CC5)CNC6)n4)cc3)COC2)cc1
InChIInChI=1S/C28H32N4O2/c1-21-2-4-22(5-3-21)28(19-33-20-28)23-6-8-25(9-7-23)34-16-24-10-13-30-26(31-24)32-14-11-27(12-15-32)17-29-18-27/h2-10,13,29H,11-12,14-20H2,1H3
InChIKeySOJBLAQDFDQDHJ-UHFFFAOYSA-N
XLogP3.87
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176626260
2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane
CID 176625968
2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176625502
(3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol
CID 176625993
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 176625711
4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 176626342
4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]-2-(triazol-1-yl)pyrimidine
CID 176625670
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane
CID 176625824
6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 176626339
5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile
CID 176626417
3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
CID 171612609
4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide
CID 171612537

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane (CID 176626346) is 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane is Cc1ccc(C2(c3ccc(OCc4ccnc(N5CCC6(CC5)CNC6)n4)cc3)COC2)cc1.
What is the InChIKey of 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane?
The InChIKey is SOJBLAQDFDQDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-21-2-4-22(5-3-21)28(19-33-20-28)23-6-8-25(9-7-23)34-16-24-10-13-30-26(31-24)32-14-11-27(12-15-32)17-29-18-27/h2-10,13,29H,11-12,14-20H2,1H3.
What are the key properties of 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane?
7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 456.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 176626346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).