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

C40H46N10O5 — CID 167526339

IUPACbenzyl (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
SMILESCc1ccc2c(cnn2C2CCCCO2)c1-n1c(C)nc2c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1=O
InChIInChI=1S/C40H46N10O5/c1-26-14-15-32-31(22-42-50(32)33-13-7-8-21-53-33)36(26)49-27(2)43-34-35(38(49)51)44-39(54-25-30-12-9-18-46(30)3)45-37(34)47-19-20-48(29(23-47)16-17-41)40(52)55-24-28-10-5-4-6-11-28/h4-6,10-11,14-15,22,29-30,33H,7-9,12-13,16,18-21,23-25H2,1-3H3/t29-,30-,33?/m0/s1
InChIKeyHLXKCYNVZQUTEY-BVKSZRQYSA-N
MW746.87 g/mol
LogP5.06
Rot. Bonds9

About 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

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 (PubChem CID 167526339) has the molecular formula C40H46N10O5 and a molecular weight of 746.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID167526339
Molecular FormulaC40H46N10O5
Molecular Weight746.87 g/mol
Exact Mass746.37
IUPAC Namebenzyl (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
SMILESCc1ccc2c(cnn2C2CCCCO2)c1-n1c(C)nc2c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1=O
InChIInChI=1S/C40H46N10O5/c1-26-14-15-32-31(22-42-50(32)33-13-7-8-21-53-33)36(26)49-27(2)43-34-35(38(49)51)44-39(54-25-30-12-9-18-46(30)3)45-37(34)47-19-20-48(29(23-47)16-17-41)40(52)55-24-28-10-5-4-6-11-28/h4-6,10-11,14-15,22,29-30,33H,7-9,12-13,16,18-21,23-25H2,1-3H3/t29-,30-,33?/m0/s1
InChIKeyHLXKCYNVZQUTEY-BVKSZRQYSA-N
XLogP5.06
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
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
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
5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid
CID 167526282
2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167250180
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
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
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
(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 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
(2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575329
benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
CID 163206548

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(cnn2C2CCCCO2)c1-n1c(C)nc2c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1=O.
What is the InChIKey of 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?
The InChIKey is HLXKCYNVZQUTEY-BVKSZRQYSA-N. The full InChI is InChI=1S/C40H46N10O5/c1-26-14-15-32-31(22-42-50(32)33-13-7-8-21-53-33)36(26)49-27(2)43-34-35(38(49)51)44-39(54-25-30-12-9-18-46(30)3)45-37(34)47-19-20-48(29(23-47)16-17-41)40(52)55-24-28-10-5-4-6-11-28/h4-6,10-11,14-15,22,29-30,33H,7-9,12-13,16,18-21,23-25H2,1-3H3/t29-,30-,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 746.87 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167526339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).