benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate

C36H40N8O4 — CID 156812098

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(NCC3CCCN3C)n2)c2ccccc2c1
InChIInChI=1S/C36H40N8O4/c1-42-16-8-12-27(42)22-38-35-40-32(34(45)39-31-20-29(47-2)19-26-11-6-7-13-30(26)31)21-33(41-35)43-17-18-44(28(23-43)14-15-37)36(46)48-24-25-9-4-3-5-10-25/h3-7,9-11,13,19-21,27-28H,8,12,14,16-18,22-24H2,1-2H3,(H,39,45)(H,38,40,41)/t27?,28-/m0/s1
InChIKeyDOMWWRDHGFHAEO-CPRJBALCSA-N
MW648.77 g/mol
LogP5.14
Rot. Bonds10

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

benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156812098) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID156812098
Molecular FormulaC36H40N8O4
Molecular Weight648.77 g/mol
Exact Mass648.32
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(NCC3CCCN3C)n2)c2ccccc2c1
InChIInChI=1S/C36H40N8O4/c1-42-16-8-12-27(42)22-38-35-40-32(34(45)39-31-20-29(47-2)19-26-11-6-7-13-30(26)31)21-33(41-35)43-17-18-44(28(23-43)14-15-37)36(46)48-24-25-9-4-3-5-10-25/h3-7,9-11,13,19-21,27-28H,8,12,14,16-18,22-24H2,1-2H3,(H,39,45)(H,38,40,41)/t27?,28-/m0/s1
InChIKeyDOMWWRDHGFHAEO-CPRJBALCSA-N
XLogP5.14
TPSA135.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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
6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide
CID 156811995
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
6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide
CID 156812100
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-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526289
benzyl 4-[5-amino-6-[(2-fluoro-6-methoxyphenyl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 175393136
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 (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155678943

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 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) is benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate is COc1cc(NC(=O)c2cc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(NCC3CCCN3C)n2)c2ccccc2c1.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DOMWWRDHGFHAEO-CPRJBALCSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-42-16-8-12-27(42)22-38-35-40-32(34(45)39-31-20-29(47-2)19-26-11-6-7-13-30(26)31)21-33(41-35)43-17-18-44(28(23-43)14-15-37)36(46)48-24-25-9-4-3-5-10-25/h3-7,9-11,13,19-21,27-28H,8,12,14,16-18,22-24H2,1-2H3,(H,39,45)(H,38,40,41)/t27?,28-/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 648.77 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156812098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).