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

C29H41N7O2 — CID 156757629

IUPAC3-[2-(4-methylpiperazin-1-yl)pyrimidin-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(N3CCN(C)CC3)nc1)C(=O)N2)C1CCOC1
InChIInChI=1S/C29H41N7O2/c1-22(23-8-17-38-20-23)32-29(24-6-4-3-5-7-24)11-9-28(10-12-29)21-36(27(37)33-28)25-18-30-26(31-19-25)35-15-13-34(2)14-16-35/h3-7,18-19,22-23,32H,8-17,20-21H2,1-2H3,(H,33,37)
InChIKeyWXECIVNLNXBALA-UHFFFAOYSA-N
MW519.69 g/mol
LogP2.98
Rot. Bonds6

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

3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 156757629) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID156757629
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name3-[2-(4-methylpiperazin-1-yl)pyrimidin-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(N3CCN(C)CC3)nc1)C(=O)N2)C1CCOC1
InChIInChI=1S/C29H41N7O2/c1-22(23-8-17-38-20-23)32-29(24-6-4-3-5-7-24)11-9-28(10-12-29)21-36(27(37)33-28)25-18-30-26(31-19-25)35-15-13-34(2)14-16-35/h3-7,18-19,22-23,32H,8-17,20-21H2,1-2H3,(H,33,37)
InChIKeyWXECIVNLNXBALA-UHFFFAOYSA-N
XLogP2.98
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10807988, Example SC_3401
CID 130201129
US10807988, Example SC_3038
CID 130201507
[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 60198908
(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-[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)-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
US9546173, cmpd 8
CID 73505614
(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
(4S)-3-[2-[[(1S)-1-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489761
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489763

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 156757629) is 3-[2-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)pyrimidin-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(N3CCN(C)CC3)nc1)C(=O)N2)C1CCOC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is WXECIVNLNXBALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-22(23-8-17-38-20-23)32-29(24-6-4-3-5-7-24)11-9-28(10-12-29)21-36(27(37)33-28)25-18-30-26(31-19-25)35-15-13-34(2)14-16-35/h3-7,18-19,22-23,32H,8-17,20-21H2,1-2H3,(H,33,37).
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 519.69 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-8-[1-(oxolan-3-yl)ethylamino]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 156757629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).