benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C38H41F2N7O3 — CID 138611181

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CC(F)(F)CN5C)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C38H41F2N7O3/c1-26-8-6-11-28-12-7-13-33(34(26)28)45-17-15-31-32(22-45)42-36(49-24-30-20-38(39,40)25-44(30)2)43-35(31)46-18-19-47(29(21-46)14-16-41)37(48)50-23-27-9-4-3-5-10-27/h3-13,29-30H,14-15,17-25H2,1-2H3/t29-,30-/m0/s1
InChIKeyUFZLFHMJWVZKJY-KYJUHHDHSA-N
MW681.79 g/mol
LogP5.96
Rot. Bonds8

About benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 138611181) has the molecular formula C38H41F2N7O3 and a molecular weight of 681.79 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID138611181
Molecular FormulaC38H41F2N7O3
Molecular Weight681.79 g/mol
Exact Mass681.32
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CC(F)(F)CN5C)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C38H41F2N7O3/c1-26-8-6-11-28-12-7-13-33(34(26)28)45-17-15-31-32(22-45)42-36(49-24-30-20-38(39,40)25-44(30)2)43-35(31)46-18-19-47(29(21-46)14-16-41)37(48)50-23-27-9-4-3-5-10-27/h3-13,29-30H,14-15,17-25H2,1-2H3/t29-,30-/m0/s1
InChIKeyUFZLFHMJWVZKJY-KYJUHHDHSA-N
XLogP5.96
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 138611181) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CC(F)(F)CN5C)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is UFZLFHMJWVZKJY-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H41F2N7O3/c1-26-8-6-11-28-12-7-13-33(34(26)28)45-17-15-31-32(22-45)42-36(49-24-30-20-38(39,40)25-44(30)2)43-35(31)46-18-19-47(29(21-46)14-16-41)37(48)50-23-27-9-4-3-5-10-27/h3-13,29-30H,14-15,17-25H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 681.79 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138611181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).