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

C27H36N6O5 — CID 90425931

IUPAC4-[[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
SMILESCNC[C@H](O)COc1cccc(-c2nc(NC3CCN(C(=O)O)C(C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H36N6O5/c1-15-11-20(9-10-33(15)27(35)36)29-25-16(2)24(23-17(3)32-38-18(23)4)30-26(31-25)19-7-6-8-22(12-19)37-14-21(34)13-28-5/h6-8,12,15,20-21,28,34H,9-11,13-14H2,1-5H3,(H,35,36)(H,29,30,31)/t15?,20?,21-/m0/s1
InChIKeyIVUULRUZCYOKKP-UJWQOHNOSA-N
MW524.62 g/mol
LogP3.63
Rot. Bonds9

About 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

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 (PubChem CID 90425931) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID90425931
Molecular FormulaC27H36N6O5
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC Name4-[[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
SMILESCNC[C@H](O)COc1cccc(-c2nc(NC3CCN(C(=O)O)C(C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H36N6O5/c1-15-11-20(9-10-33(15)27(35)36)29-25-16(2)24(23-17(3)32-38-18(23)4)30-26(31-25)19-7-6-8-22(12-19)37-14-21(34)13-28-5/h6-8,12,15,20-21,28,34H,9-11,13-14H2,1-5H3,(H,35,36)(H,29,30,31)/t15?,20?,21-/m0/s1
InChIKeyIVUULRUZCYOKKP-UJWQOHNOSA-N
XLogP3.63
TPSA145.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 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 (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
CID 118883989
methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
CID 118883706
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
ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate
CID 157051071
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
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
(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883890
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
1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123740564

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC[C@H](O)COc1cccc(-c2nc(NC3CCN(C(=O)O)C(C)C3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 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?
The InChIKey is IVUULRUZCYOKKP-UJWQOHNOSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-15-11-20(9-10-33(15)27(35)36)29-25-16(2)24(23-17(3)32-38-18(23)4)30-26(31-25)19-7-6-8-22(12-19)37-14-21(34)13-28-5/h6-8,12,15,20-21,28,34H,9-11,13-14H2,1-5H3,(H,35,36)(H,29,30,31)/t15?,20?,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.62 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90425931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).