tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate

C33H44N6O5S — CID 121405189

IUPACtert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H44N6O5S/c1-21(2)33(13-15-39(16-14-33)30(42)44-32(6,7)8)38-28-34-19-23(20-35-28)27(40)36-25-18-22(26-10-9-17-45-26)11-12-24(25)37-29(41)43-31(3,4)5/h9-12,17-21H,13-16H2,1-8H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyOCPQOTBSXANYRB-UHFFFAOYSA-N
MW636.82 g/mol
LogP7.64
Rot. Bonds7

About tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate

tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate (PubChem CID 121405189) has the molecular formula C33H44N6O5S and a molecular weight of 636.82 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
PubChem CID121405189
Molecular FormulaC33H44N6O5S
Molecular Weight636.82 g/mol
Exact Mass636.31
IUPAC Nametert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H44N6O5S/c1-21(2)33(13-15-39(16-14-33)30(42)44-32(6,7)8)38-28-34-19-23(20-35-28)27(40)36-25-18-22(26-10-9-17-45-26)11-12-24(25)37-29(41)43-31(3,4)5/h9-12,17-21H,13-16H2,1-8H3,(H,36,40)(H,37,41)(H,34,35,38)
InChIKeyOCPQOTBSXANYRB-UHFFFAOYSA-N
XLogP7.64
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate (CID 121405189) is tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate is CC(C)C1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is OCPQOTBSXANYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O5S/c1-21(2)33(13-15-39(16-14-33)30(42)44-32(6,7)8)38-28-34-19-23(20-35-28)27(40)36-25-18-22(26-10-9-17-45-26)11-12-24(25)37-29(41)43-31(3,4)5/h9-12,17-21H,13-16H2,1-8H3,(H,36,40)(H,37,41)(H,34,35,38).
What are the key properties of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 636.82 g/mol, XLogP of 7.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 121405189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).