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

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexyl-1-[4-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-propylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110095859
tert-butyl (3R)-3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 95843277
tert-butyl 2-[4-[6-[(5-butyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate
CID 132780816
2-amino-1-[4-[4-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]hexan-1-one
CID 132778318
2-cyclohexyl-1-[4-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110095213
tert-butyl 2-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 132768264
tert-butyl 4-(2-propylfuro[2,3-b]pyrazin-6-yl)piperidine-1-carboxylate
CID 146868516
tert-butyl N-[(2S)-1-oxo-1-[4-[6-[(5-propyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-2-yl]carbamate
CID 155985712
tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 71969701
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-1-carboxylate
CID 168797881
tert-butyl 4-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidine-1-carboxylate
CID 23401059
tert-butyl 4-[5-(ethylcarbamoyl)-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 118391853

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).