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

C27H34N6O5S — CID 134325664

IUPACtert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCS(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H34N6O5S/c1-27(2,3)38-25(34)32-13-11-21-22(17-32)29-24(39(4)36)30-23(21)31-14-15-33(20(16-31)10-12-28)26(35)37-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3
InChIKeyQUNQFAIWCBWUNQ-UHFFFAOYSA-N
MW554.67 g/mol
LogP3.25
Rot. Bonds5

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

tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 134325664) has the molecular formula C27H34N6O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID134325664
Molecular FormulaC27H34N6O5S
Molecular Weight554.67 g/mol
Exact Mass554.23
IUPAC Nametert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCS(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H34N6O5S/c1-27(2,3)38-25(34)32-13-11-21-22(17-32)29-24(39(4)36)30-23(21)31-14-15-33(20(16-31)10-12-28)26(35)37-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3
InChIKeyQUNQFAIWCBWUNQ-UHFFFAOYSA-N
XLogP3.25
TPSA128.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-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-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 134325664) is tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CS(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is QUNQFAIWCBWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5S/c1-27(2,3)38-25(34)32-13-11-21-22(17-32)29-24(39(4)36)30-23(21)31-14-15-33(20(16-31)10-12-28)26(35)37-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 134325664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).