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

C22H26N6O2S — CID 134326324

IUPACbenzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCNC2
InChIInChI=1S/C22H26N6O2S/c1-31-21-25-19-13-24-10-8-18(19)20(26-21)27-11-12-28(17(14-27)7-9-23)22(29)30-15-16-5-3-2-4-6-16/h2-6,17,24H,7-8,10-15H2,1H3
InChIKeyGPJWOIADNFOEPT-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.59
Rot. Bonds5

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

benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 134326324) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID134326324
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Namebenzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCNC2
InChIInChI=1S/C22H26N6O2S/c1-31-21-25-19-13-24-10-8-18(19)20(26-21)27-11-12-28(17(14-27)7-9-23)22(29)30-15-16-5-3-2-4-6-16/h2-6,17,24H,7-8,10-15H2,1H3
InChIKeyGPJWOIADNFOEPT-UHFFFAOYSA-N
XLogP2.59
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 134326324) is benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCNC2.
What is the InChIKey of benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is GPJWOIADNFOEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-31-21-25-19-13-24-10-8-18(19)20(26-21)27-11-12-28(17(14-27)7-9-23)22(29)30-15-16-5-3-2-4-6-16/h2-6,17,24H,7-8,10-15H2,1H3.
What are the key properties of benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 438.56 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(cyanomethyl)-4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 134326324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).