2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C31H44N6O5 — CID 144708048

IUPAC2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(Nc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1
InChIInChI=1S/C31H44N6O5/c1-8-31(5,6)41-30(39)37-14-12-23(13-15-37)33-28-19(2)27(26-20(3)36-42-21(26)4)34-29(35-28)22-10-9-11-25(16-22)40-18-24(38)17-32-7/h9-11,16,23-24,32,38H,8,12-15,17-18H2,1-7H3,(H,33,34,35)
InChIKeyILTIRMKWSPYMDA-UHFFFAOYSA-N
MW580.73 g/mol
LogP4.88
Rot. Bonds11

About 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 144708048) has the molecular formula C31H44N6O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID144708048
Molecular FormulaC31H44N6O5
Molecular Weight580.73 g/mol
Exact Mass580.34
IUPAC Name2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(Nc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1
InChIInChI=1S/C31H44N6O5/c1-8-31(5,6)41-30(39)37-14-12-23(13-15-37)33-28-19(2)27(26-20(3)36-42-21(26)4)34-29(35-28)22-10-9-11-25(16-22)40-18-24(38)17-32-7/h9-11,16,23-24,32,38H,8,12-15,17-18H2,1-7H3,(H,33,34,35)
InChIKeyILTIRMKWSPYMDA-UHFFFAOYSA-N
XLogP4.88
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 118883877
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 130347384
4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid
CID 90425931
methyl (3R,4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 118883613
3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]oxolan-2-one
CID 123947500
1-[3-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883822
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883833
methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate
CID 158081465
benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 118974456
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881138

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 144708048) is 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is CCC(C)(C)OC(=O)N1CCC(Nc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ILTIRMKWSPYMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O5/c1-8-31(5,6)41-30(39)37-14-12-23(13-15-37)33-28-19(2)27(26-20(3)36-42-21(26)4)34-29(35-28)22-10-9-11-25(16-22)40-18-24(38)17-32-7/h9-11,16,23-24,32,38H,8,12-15,17-18H2,1-7H3,(H,33,34,35).
What are the key properties of 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 580.73 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 144708048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).