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Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate

C28H42N6O3S — CID 110095825

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)C3(C)CCN(C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C28H42N6O3S/c1-7-8-21-17-22(32-25-29-18-19(2)38-25)31-23(30-21)20-9-13-33(14-10-20)24(35)28(6)11-15-34(16-12-28)26(36)37-27(3,4)5/h17-18,20H,7-16H2,1-6H3,(H,29,30,31,32)
InChIKeyIIOLTZXCZQABOX-UHFFFAOYSA-N
MW542.75 g/mol
LogP5.68
Rot. Bonds6

About Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate

Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 110095825) has the molecular formula C28H42N6O3S and a molecular weight of 542.75 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID110095825
Molecular FormulaC28H42N6O3S
Molecular Weight542.75 g/mol
Exact Mass542.30
IUPAC Nametert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)C3(C)CCN(C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C28H42N6O3S/c1-7-8-21-17-22(32-25-29-18-19(2)38-25)31-23(30-21)20-9-13-33(14-10-20)24(35)28(6)11-15-34(16-12-28)26(36)37-27(3,4)5/h17-18,20H,7-16H2,1-6H3,(H,29,30,31,32)
InChIKeyIIOLTZXCZQABOX-UHFFFAOYSA-N
XLogP5.68
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate (CID 110095825) is tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate is CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)C3(C)CCN(C(=O)OC(C)(C)C)CC3)CC2)n1.
What is the InChIKey of Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is IIOLTZXCZQABOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O3S/c1-7-8-21-17-22(32-25-29-18-19(2)38-25)31-23(30-21)20-9-13-33(14-10-20)24(35)28(6)11-15-34(16-12-28)26(36)37-27(3,4)5/h17-18,20H,7-16H2,1-6H3,(H,29,30,31,32).
What are the key properties of Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate?
Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 542.75 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-methyl-4-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 110095825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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