[1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate

C30H42N6O5 — CID 67621716

IUPAC[1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate
SMILESCCCCC1C(CN2CCC(OC(=O)O)CC2)OC(=O)N1C1CCN(c2ccnc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C30H42N6O5/c1-2-3-9-25-26(21-34-16-13-24(14-17-34)40-30(38)39)41-29(37)36(25)23-11-18-35(19-12-23)27-10-15-31-28(33-27)32-20-22-7-5-4-6-8-22/h4-8,10,15,23-26H,2-3,9,11-14,16-21H2,1H3,(H,38,39)(H,31,32,33)
InChIKeySPQTYOYLBLEVPB-UHFFFAOYSA-N
MW566.70 g/mol
LogP4.60
Rot. Bonds11

About [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate

[1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 67621716) has the molecular formula C30H42N6O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate
PubChem CID67621716
Molecular FormulaC30H42N6O5
Molecular Weight566.70 g/mol
Exact Mass566.32
IUPAC Name[1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate
SMILESCCCCC1C(CN2CCC(OC(=O)O)CC2)OC(=O)N1C1CCN(c2ccnc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C30H42N6O5/c1-2-3-9-25-26(21-34-16-13-24(14-17-34)40-30(38)39)41-29(37)36(25)23-11-18-35(19-12-23)27-10-15-31-28(33-27)32-20-22-7-5-4-6-8-22/h4-8,10,15,23-26H,2-3,9,11-14,16-21H2,1H3,(H,38,39)(H,31,32,33)
InChIKeySPQTYOYLBLEVPB-UHFFFAOYSA-N
XLogP4.60
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
3-Pyridin-2-yl-8-[[(5-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 44159236
Mutant IDH1-IN-2
CID 71515481
Mutant IDH1 inhibitor
CID 71542482
trans-4-((2-(Butylamino)-5-(4-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-yl)amino)cyclohexanol
CID 72792560
(4S)-3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489879
(4S)-3-[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490086
(S)-3-(2-(((S)-1-(4-((4-Aminopiperidin-1-yl)methyl)-3-fluorophenyl)ethyl)amino)pyrimidin-4-yl)-4-cyclopropyl-4-methyloxazolidin-2-one
CID 118716665
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 132219371
4,4-dimethyl-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 132219770
US10696665, Example 16
CID 139507515
(4R)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489958

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate (CID 67621716) is [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate is CCCCC1C(CN2CCC(OC(=O)O)CC2)OC(=O)N1C1CCN(c2ccnc(NCc3ccccc3)n2)CC1.
What is the InChIKey of [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is SPQTYOYLBLEVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O5/c1-2-3-9-25-26(21-34-16-13-24(14-17-34)40-30(38)39)41-29(37)36(25)23-11-18-35(19-12-23)27-10-15-31-28(33-27)32-20-22-7-5-4-6-8-22/h4-8,10,15,23-26H,2-3,9,11-14,16-21H2,1H3,(H,38,39)(H,31,32,33).
What are the key properties of [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate?
[1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 566.70 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-4-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 67621716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).