ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate

C23H38N6O5 — CID 167526406

IUPACethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(OC[C@@H]2CCCN2C)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1N
InChIInChI=1S/C23H38N6O5/c1-7-32-20(30)18-17(24)19(26-21(25-18)33-14-16-9-8-10-27(16)6)29-12-11-28(13-15(29)2)22(31)34-23(3,4)5/h15-16H,7-14,24H2,1-6H3/t15-,16-/m0/s1
InChIKeyCYEIQXBWSRIHBZ-HOTGVXAUSA-N
MW478.59 g/mol
LogP2.15
Rot. Bonds6

About ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate

ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate (PubChem CID 167526406) has the molecular formula C23H38N6O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate
PubChem CID167526406
Molecular FormulaC23H38N6O5
Molecular Weight478.59 g/mol
Exact Mass478.29
IUPAC Nameethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(OC[C@@H]2CCCN2C)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1N
InChIInChI=1S/C23H38N6O5/c1-7-32-20(30)18-17(24)19(26-21(25-18)33-14-16-9-8-10-27(16)6)29-12-11-28(13-15(29)2)22(31)34-23(3,4)5/h15-16H,7-14,24H2,1-6H3/t15-,16-/m0/s1
InChIKeyCYEIQXBWSRIHBZ-HOTGVXAUSA-N
XLogP2.15
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167526294
tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175085391
tert-butyl 4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 174240967
tert-butyl (2S,5S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 167526307
ethyl 4-methyl-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 168654694
3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 166746415
tert-butyl 4-[7-(2,3-diamino-5,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138610988
benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 134326362
tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 150326459
tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175579712
(3S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 155211103
tert-butyl 4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175090533

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate (CID 167526406) is ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate is CCOC(=O)c1nc(OC[C@@H]2CCCN2C)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1N.
What is the InChIKey of ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate?
The InChIKey is CYEIQXBWSRIHBZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H38N6O5/c1-7-32-20(30)18-17(24)19(26-21(25-18)33-14-16-9-8-10-27(16)6)29-12-11-28(13-15(29)2)22(31)34-23(3,4)5/h15-16H,7-14,24H2,1-6H3/t15-,16-/m0/s1.
What are the key properties of ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate?
ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate is sourced from PubChem (CID 167526406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).