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

C32H33FN6O2S — CID 170355595

IUPACbenzyl 2-(cyanomethyl)-4-[7-(1-fluoro-2H-naphthalen-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(C1(F)CC=Cc3ccccc31)C2
InChIInChI=1S/C32H33FN6O2S/c1-42-30-35-28-21-38(32(33)15-7-11-24-10-5-6-12-27(24)32)17-14-26(28)29(36-30)37-18-19-39(25(20-37)13-16-34)31(40)41-22-23-8-3-2-4-9-23/h2-12,25H,13-15,17-22H2,1H3
InChIKeyQFZKAEVNIWMOSH-UHFFFAOYSA-N
MW584.72 g/mol
LogP5.54
Rot. Bonds6

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

benzyl 2-(cyanomethyl)-4-[7-(1-fluoro-2H-naphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 170355595) has the molecular formula C32H33FN6O2S and a molecular weight of 584.72 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[7-(1-fluoro-2H-naphthalen-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-(1-fluoro-2H-naphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID170355595
Molecular FormulaC32H33FN6O2S
Molecular Weight584.72 g/mol
Exact Mass584.24
IUPAC Namebenzyl 2-(cyanomethyl)-4-[7-(1-fluoro-2H-naphthalen-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(C1(F)CC=Cc3ccccc31)C2
InChIInChI=1S/C32H33FN6O2S/c1-42-30-35-28-21-38(32(33)15-7-11-24-10-5-6-12-27(24)32)17-14-26(28)29(36-30)37-18-19-39(25(20-37)13-16-34)31(40)41-22-23-8-3-2-4-9-23/h2-12,25H,13-15,17-22H2,1H3
InChIKeyQFZKAEVNIWMOSH-UHFFFAOYSA-N
XLogP5.54
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cyanomethyl)-4-[7-(1-fluoro-2H-naphthalen-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-(1-fluoro-2H-naphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 170355595) is benzyl 2-(cyanomethyl)-4-[7-(1-fluoro-2H-naphthalen-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-(1-fluoro-2H-naphthalen-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-(1-fluoro-2H-naphthalen-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(C1(F)CC=Cc3ccccc31)C2.
What is the InChIKey of benzyl 2-(cyanomethyl)-4-[7-(1-fluoro-2H-naphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is QFZKAEVNIWMOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2S/c1-42-30-35-28-21-38(32(33)15-7-11-24-10-5-6-12-27(24)32)17-14-26(28)29(36-30)37-18-19-39(25(20-37)13-16-34)31(40)41-22-23-8-3-2-4-9-23/h2-12,25H,13-15,17-22H2,1H3.
What are the key properties of benzyl 2-(cyanomethyl)-4-[7-(1-fluoro-2H-naphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 2-(cyanomethyl)-4-[7-(1-fluoro-2H-naphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 584.72 g/mol, XLogP of 5.54, 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-(1-fluoro-2H-naphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170355595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).