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

C32H31FN6O2S — CID 134325976

IUPACbenzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1ccc(F)c3ccccc13)C2
InChIInChI=1S/C32H31FN6O2S/c1-42-31-35-28-20-37(29-12-11-27(33)24-9-5-6-10-25(24)29)16-14-26(28)30(36-31)38-17-18-39(23(19-38)13-15-34)32(40)41-21-22-7-3-2-4-8-22/h2-12,23H,13-14,16-21H2,1H3
InChIKeyWKGVDCIBNXEFFA-UHFFFAOYSA-N
MW582.71 g/mol
LogP5.79
Rot. Bonds6

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

benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134325976) has the molecular formula C32H31FN6O2S and a molecular weight of 582.71 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134325976
Molecular FormulaC32H31FN6O2S
Molecular Weight582.71 g/mol
Exact Mass582.22
IUPAC Namebenzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1ccc(F)c3ccccc13)C2
InChIInChI=1S/C32H31FN6O2S/c1-42-31-35-28-20-37(29-12-11-27(33)24-9-5-6-10-25(24)29)16-14-26(28)30(36-31)38-17-18-39(23(19-38)13-15-34)32(40)41-21-22-7-3-2-4-8-22/h2-12,23H,13-14,16-21H2,1H3
InChIKeyWKGVDCIBNXEFFA-UHFFFAOYSA-N
XLogP5.79
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-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 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134325976) is benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1ccc(F)c3ccccc13)C2.
What is the InChIKey of benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WKGVDCIBNXEFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O2S/c1-42-31-35-28-20-37(29-12-11-27(33)24-9-5-6-10-25(24)29)16-14-26(28)30(36-31)38-17-18-39(23(19-38)13-15-34)32(40)41-21-22-7-3-2-4-8-22/h2-12,23H,13-14,16-21H2,1H3.
What are the key properties of benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 582.71 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(cyanomethyl)-4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134325976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).