tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C27H34N6O4S — CID 134325681

IUPACtert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H34N6O4S/c1-27(2,3)37-25(34)32-13-11-21-22(17-32)29-24(38-4)30-23(21)31-14-15-33(20(16-31)10-12-28)26(35)36-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3/t20-/m0/s1
InChIKeyIHEXKNJHBWRVDH-FQEVSTJZSA-N
MW538.67 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 134325681) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID134325681
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC Nametert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H34N6O4S/c1-27(2,3)37-25(34)32-13-11-21-22(17-32)29-24(38-4)30-23(21)31-14-15-33(20(16-31)10-12-28)26(35)36-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3/t20-/m0/s1
InChIKeyIHEXKNJHBWRVDH-FQEVSTJZSA-N
XLogP4.23
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-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 tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 134325681) is tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is IHEXKNJHBWRVDH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-27(2,3)37-25(34)32-13-11-21-22(17-32)29-24(38-4)30-23(21)31-14-15-33(20(16-31)10-12-28)26(35)36-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 538.67 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 134325681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).