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

C33H38ClN7O4 — CID 162467082

IUPACbenzyl (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
SMILESCOc1ccc(Cl)c(N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)c3C2)c1
InChIInChI=1S/C33H38ClN7O4/c1-38-14-6-9-25(38)22-44-32-36-29-20-40(30-17-26(43-2)10-11-28(30)34)19-27(29)31(37-32)39-15-16-41(24(18-39)12-13-35)33(42)45-21-23-7-4-3-5-8-23/h3-5,7-8,10-11,17,24-25H,6,9,12,14-16,18-22H2,1-2H3/t24-,25-/m0/s1
InChIKeyUSNKUAVMKMPGJX-DQEYMECFSA-N
MW632.17 g/mol
LogP4.87
Rot. Bonds9

About 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

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 (PubChem CID 162467082) has the molecular formula C33H38ClN7O4 and a molecular weight of 632.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID162467082
Molecular FormulaC33H38ClN7O4
Molecular Weight632.17 g/mol
Exact Mass631.27
IUPAC Namebenzyl (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
SMILESCOc1ccc(Cl)c(N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)c3C2)c1
InChIInChI=1S/C33H38ClN7O4/c1-38-14-6-9-25(38)22-44-32-36-29-20-40(30-17-26(43-2)10-11-28(30)34)19-27(29)31(37-32)39-15-16-41(24(18-39)12-13-35)33(42)45-21-23-7-4-3-5-8-23/h3-5,7-8,10-11,17,24-25H,6,9,12,14-16,18-22H2,1-2H3/t24-,25-/m0/s1
InChIKeyUSNKUAVMKMPGJX-DQEYMECFSA-N
XLogP4.87
TPSA107.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.17
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134325896
benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164900231
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134340569
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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851700
benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175081882
5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid
CID 167526282
(1S,9S)-6-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-4-[(1-methylpyrrolidin-2-yl)methoxy]-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
CID 175200411
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-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155124575
benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175579694
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)c(N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)c3C2)c1.
What is the InChIKey of 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?
The InChIKey is USNKUAVMKMPGJX-DQEYMECFSA-N. The full InChI is InChI=1S/C33H38ClN7O4/c1-38-14-6-9-25(38)22-44-32-36-29-20-40(30-17-26(43-2)10-11-28(30)34)19-27(29)31(37-32)39-15-16-41(24(18-39)12-13-35)33(42)45-21-23-7-4-3-5-8-23/h3-5,7-8,10-11,17,24-25H,6,9,12,14-16,18-22H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 632.17 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162467082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).