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

C34H40N8O4 — CID 156766508

IUPACtert-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
SMILESCc1nc2c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c(=O)n1-c1cccc2ccccc12
InChIInChI=1S/C34H40N8O4/c1-22-36-28-29(31(43)42(22)27-14-8-11-23-10-6-7-13-26(23)27)37-32(45-21-25-12-9-17-39(25)5)38-30(28)40-18-19-41(24(20-40)15-16-35)33(44)46-34(2,3)4/h6-8,10-11,13-14,24-25H,9,12,15,17-21H2,1-5H3/t24-,25-/m0/s1
InChIKeyUNLHGYOPQPVEJB-DQEYMECFSA-N
MW624.75 g/mol
LogP4.45
Rot. Bonds6

About 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

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 (PubChem CID 156766508) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156766508
Molecular FormulaC34H40N8O4
Molecular Weight624.75 g/mol
Exact Mass624.32
IUPAC Nametert-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
SMILESCc1nc2c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c(=O)n1-c1cccc2ccccc12
InChIInChI=1S/C34H40N8O4/c1-22-36-28-29(31(43)42(22)27-14-8-11-23-10-6-7-13-26(23)27)37-32(45-21-25-12-9-17-39(25)5)38-30(28)40-18-19-41(24(20-40)15-16-35)33(44)46-34(2,3)4/h6-8,10-11,13-14,24-25H,9,12,15,17-21H2,1-5H3/t24-,25-/m0/s1
InChIKeyUNLHGYOPQPVEJB-DQEYMECFSA-N
XLogP4.45
TPSA129.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 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
tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134335868
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)-4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644422
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
tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 155678962
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
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851380
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 165119349
2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167526388
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c(=O)n1-c1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is UNLHGYOPQPVEJB-DQEYMECFSA-N. The full InChI is InChI=1S/C34H40N8O4/c1-22-36-28-29(31(43)42(22)27-14-8-11-23-10-6-7-13-26(23)27)37-32(45-21-25-12-9-17-39(25)5)38-30(28)40-18-19-41(24(20-40)15-16-35)33(44)46-34(2,3)4/h6-8,10-11,13-14,24-25H,9,12,15,17-21H2,1-5H3/t24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 624.75 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156766508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).