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

C33H33FN6O3S — CID 155727097

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1c(F)ccc2cccc(N3CCc4c(nc(S(C)=O)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C33H33FN6O3S/c1-22-27(34)12-11-24-9-6-10-29(30(22)24)38-16-14-26-28(20-38)36-32(44(2)42)37-31(26)39-17-18-40(25(19-39)13-15-35)33(41)43-21-23-7-4-3-5-8-23/h3-12,25H,13-14,16-21H2,1-2H3/t25-,44?/m0/s1
InChIKeyBYQZGGCIYXPAJJ-DBSXVDPOSA-N
MW612.73 g/mol
LogP5.12
Rot. Bonds6

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

benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155727097) has the molecular formula C33H33FN6O3S and a molecular weight of 612.73 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID155727097
Molecular FormulaC33H33FN6O3S
Molecular Weight612.73 g/mol
Exact Mass612.23
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1c(F)ccc2cccc(N3CCc4c(nc(S(C)=O)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C33H33FN6O3S/c1-22-27(34)12-11-24-9-6-10-29(30(22)24)38-16-14-26-28(20-38)36-32(44(2)42)37-31(26)39-17-18-40(25(19-39)13-15-35)33(41)43-21-23-7-4-3-5-8-23/h3-12,25H,13-14,16-21H2,1-2H3/t25-,44?/m0/s1
InChIKeyBYQZGGCIYXPAJJ-DBSXVDPOSA-N
XLogP5.12
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-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-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155727097) is benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-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-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1c(F)ccc2cccc(N3CCc4c(nc(S(C)=O)nc4N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BYQZGGCIYXPAJJ-DBSXVDPOSA-N. The full InChI is InChI=1S/C33H33FN6O3S/c1-22-27(34)12-11-24-9-6-10-29(30(22)24)38-16-14-26-28(20-38)36-32(44(2)42)37-31(26)39-17-18-40(25(19-39)13-15-35)33(41)43-21-23-7-4-3-5-8-23/h3-12,25H,13-14,16-21H2,1-2H3/t25-,44?/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 612.73 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155727097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).