propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C23H28N4O4S2 — CID 71471638

IUPACpropan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIInChI=1S/C23H28N4O4S2/c1-15(2)31-23(28)27-11-9-17(10-12-27)26(3)22-21-20(24-14-25-22)19(13-32-21)16-5-7-18(8-6-16)33(4,29)30/h5-8,13-15,17H,9-12H2,1-4H3
InChIKeyZRUBUGWQCLUALV-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.21
Rot. Bonds5

About propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 71471638) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID71471638
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Namepropan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIInChI=1S/C23H28N4O4S2/c1-15(2)31-23(28)27-11-9-17(10-12-27)26(3)22-21-20(24-14-25-22)19(13-32-21)16-5-7-18(8-6-16)33(4,29)30/h5-8,13-15,17H,9-12H2,1-4H3
InChIKeyZRUBUGWQCLUALV-UHFFFAOYSA-N
XLogP4.21
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 71471638) is propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1.
What is the InChIKey of propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZRUBUGWQCLUALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-15(2)31-23(28)27-11-9-17(10-12-27)26(3)22-21-20(24-14-25-22)19(13-32-21)16-5-7-18(8-6-16)33(4,29)30/h5-8,13-15,17H,9-12H2,1-4H3.
What are the key properties of propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 488.64 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71471638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).