3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C28H38N6O3 — CID 156757633

IUPAC3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCC(NC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCOCC3)nc1)C(=O)N2)C1CCOC1
InChIInChI=1S/C28H38N6O3/c1-21(22-7-14-37-19-22)31-28(23-5-3-2-4-6-23)10-8-27(9-11-28)20-34(26(35)32-27)24-17-29-25(30-18-24)33-12-15-36-16-13-33/h2-6,17-18,21-22,31H,7-16,19-20H2,1H3,(H,32,35)
InChIKeyCPWPMOPTDLHLAJ-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.07
Rot. Bonds6

About 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 156757633) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID156757633
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCC(NC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCOCC3)nc1)C(=O)N2)C1CCOC1
InChIInChI=1S/C28H38N6O3/c1-21(22-7-14-37-19-22)31-28(23-5-3-2-4-6-23)10-8-27(9-11-28)20-34(26(35)32-27)24-17-29-25(30-18-24)33-12-15-36-16-13-33/h2-6,17-18,21-22,31H,7-16,19-20H2,1H3,(H,32,35)
InChIKeyCPWPMOPTDLHLAJ-UHFFFAOYSA-N
XLogP3.07
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Mutant IDH1 inhibitor
CID 71542482
(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541807
(4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541808
(4S)-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541809
(4S)-4-methyl-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541810
(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542189
(4S)-3-[2-[[(1S)-1-[4-(4,7-diazaspiro[2.5]octan-4-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542481
(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71543222
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 71543223
(4S)-4-isopropyl-3-(2-((1-(4-(piperidin-1-yl)phenyl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
CID 86730232
(S)-3-(2-(((S)-1-(4-((3,3-dimethylpiperazin-1-yl)methyl)phenyl)ethyl)amino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one
CID 86730257
(S)-4-isopropyl-3-(2-(((S)-1-(4-(piperazin-1-ylmethyl)phenyl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
CID 86730258

Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 156757633) is 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CC(NC1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CCOCC3)nc1)C(=O)N2)C1CCOC1.
What is the InChIKey of 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is CPWPMOPTDLHLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-21(22-7-14-37-19-22)31-28(23-5-3-2-4-6-23)10-8-27(9-11-28)20-34(26(35)32-27)24-17-29-25(30-18-24)33-12-15-36-16-13-33/h2-6,17-18,21-22,31H,7-16,19-20H2,1H3,(H,32,35).
What are the key properties of 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 506.65 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylpyrimidin-5-yl)-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 156757633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).