benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate

C42H40N8O4 — CID 175393115

IUPACbenzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
SMILESCN1CCCC1COc1nc(N2CCN(C(=O)OCc3ccccc3)C(CC#N)C2)c2nc(-c3ccccc3)n(-c3cccc4ccccc34)c(=O)c2n1
InChIInChI=1S/C42H40N8O4/c1-47-23-11-18-33(47)28-53-41-45-37-36(39(46-41)48-24-25-49(32(26-48)21-22-43)42(52)54-27-29-12-4-2-5-13-29)44-38(31-15-6-3-7-16-31)50(40(37)51)35-20-10-17-30-14-8-9-19-34(30)35/h2-10,12-17,19-20,32-33H,11,18,21,23-28H2,1H3
InChIKeyWWNSRIXAOKLYFJ-UHFFFAOYSA-N
MW720.83 g/mol
LogP6.21
Rot. Bonds9

About benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate

benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate (PubChem CID 175393115) has the molecular formula C42H40N8O4 and a molecular weight of 720.83 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
PubChem CID175393115
Molecular FormulaC42H40N8O4
Molecular Weight720.83 g/mol
Exact Mass720.32
IUPAC Namebenzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
SMILESCN1CCCC1COc1nc(N2CCN(C(=O)OCc3ccccc3)C(CC#N)C2)c2nc(-c3ccccc3)n(-c3cccc4ccccc34)c(=O)c2n1
InChIInChI=1S/C42H40N8O4/c1-47-23-11-18-33(47)28-53-41-45-37-36(39(46-41)48-24-25-49(32(26-48)21-22-43)42(52)54-27-29-12-4-2-5-13-29)44-38(31-15-6-3-7-16-31)50(40(37)51)35-20-10-17-30-14-8-9-19-34(30)35/h2-10,12-17,19-20,32-33H,11,18,21,23-28H2,1H3
InChIKeyWWNSRIXAOKLYFJ-UHFFFAOYSA-N
XLogP6.21
TPSA129.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl (2S)-2-(cyanomethyl)-4-[3-(8-methylnaphthalen-1-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
CID 167526279
tert-butyl (2S)-2-(cyanomethyl)-4-[2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
CID 156766508
2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile
CID 167526357
2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167250293
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)-2-(cyanomethyl)-4-[2-methyl-3-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
CID 167526339
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 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
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 (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
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-[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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate (CID 175393115) is benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate is CN1CCCC1COc1nc(N2CCN(C(=O)OCc3ccccc3)C(CC#N)C2)c2nc(-c3ccccc3)n(-c3cccc4ccccc34)c(=O)c2n1.
What is the InChIKey of benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate?
The InChIKey is WWNSRIXAOKLYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N8O4/c1-47-23-11-18-33(47)28-53-41-45-37-36(39(46-41)48-24-25-49(32(26-48)21-22-43)42(52)54-27-29-12-4-2-5-13-29)44-38(31-15-6-3-7-16-31)50(40(37)51)35-20-10-17-30-14-8-9-19-34(30)35/h2-10,12-17,19-20,32-33H,11,18,21,23-28H2,1H3.
What are the key properties of benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate?
benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate has a molecular weight of 720.83 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(cyanomethyl)-4-[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175393115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).