benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate

C38H43N7O6 — CID 156811954

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOCCN1CCC[C@H]1COc1nc(C(=O)Nc2cc(OC)cc3ccccc23)cc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)n1
InChIInChI=1S/C38H43N7O6/c1-48-20-19-43-16-8-12-30(43)26-50-37-41-34(36(46)40-33-22-31(49-2)21-28-11-6-7-13-32(28)33)23-35(42-37)44-17-18-45(29(24-44)14-15-39)38(47)51-25-27-9-4-3-5-10-27/h3-7,9-11,13,21-23,29-30H,8,12,14,16-20,24-26H2,1-2H3,(H,40,46)/t29-,30-/m0/s1
InChIKeyIUULGAUYURKQBW-KYJUHHDHSA-N
MW693.81 g/mol
LogP5.12
Rot. Bonds13

About benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156811954) has the molecular formula C38H43N7O6 and a molecular weight of 693.81 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID156811954
Molecular FormulaC38H43N7O6
Molecular Weight693.81 g/mol
Exact Mass693.33
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOCCN1CCC[C@H]1COc1nc(C(=O)Nc2cc(OC)cc3ccccc23)cc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)n1
InChIInChI=1S/C38H43N7O6/c1-48-20-19-43-16-8-12-30(43)26-50-37-41-34(36(46)40-33-22-31(49-2)21-28-11-6-7-13-32(28)33)23-35(42-37)44-17-18-45(29(24-44)14-15-39)38(47)51-25-27-9-4-3-5-10-27/h3-7,9-11,13,21-23,29-30H,8,12,14,16-20,24-26H2,1-2H3,(H,40,46)/t29-,30-/m0/s1
InChIKeyIUULGAUYURKQBW-KYJUHHDHSA-N
XLogP5.12
TPSA142.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156812031
benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156812098
benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175829515
6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-N-(3-hydroxynaphthalen-1-yl)pyrimidine-4-carboxamide;[(2S)-1-ethylpyrrolidin-2-yl]methanol
CID 170305301
5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid
CID 167526282
benzyl (2S)-4-[6-(2-chloro-5-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 162467082
benzyl (2S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526360
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-oxo-6,8-dihydro-5H-quinazolin-4-yl]piperazine-1-carboxylate
CID 163270371
benzyl 4-[2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 140851838
benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526269
6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol
CID 170305291
benzyl (2S)-4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526289

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 156811954) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate is COCCN1CCC[C@H]1COc1nc(C(=O)Nc2cc(OC)cc3ccccc23)cc(N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)n1.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is IUULGAUYURKQBW-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H43N7O6/c1-48-20-19-43-16-8-12-30(43)26-50-37-41-34(36(46)40-33-22-31(49-2)21-28-11-6-7-13-32(28)33)23-35(42-37)44-17-18-45(29(24-44)14-15-39)38(47)51-25-27-9-4-3-5-10-27/h3-7,9-11,13,21-23,29-30H,8,12,14,16-20,24-26H2,1-2H3,(H,40,46)/t29-,30-/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 693.81 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156811954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).