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

C31H40N6O5S — CID 121346331

IUPACtert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H40N6O5S/c1-29(2,3)41-27(39)35-22-11-10-20(24-9-8-16-43-24)17-23(22)34-25(38)21-18-32-26(33-19-21)36-31(7)12-14-37(15-13-31)28(40)42-30(4,5)6/h8-11,16-19H,12-15H2,1-7H3,(H,34,38)(H,35,39)(H,32,33,36)
InChIKeyOQMQCJSWBWXIPM-UHFFFAOYSA-N
MW608.77 g/mol
LogP7.01
Rot. Bonds6

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

tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 121346331) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID121346331
Molecular FormulaC31H40N6O5S
Molecular Weight608.77 g/mol
Exact Mass608.28
IUPAC Nametert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H40N6O5S/c1-29(2,3)41-27(39)35-22-11-10-20(24-9-8-16-43-24)17-23(22)34-25(38)21-18-32-26(33-19-21)36-31(7)12-14-37(15-13-31)28(40)42-30(4,5)6/h8-11,16-19H,12-15H2,1-7H3,(H,34,38)(H,35,39)(H,32,33,36)
InChIKeyOQMQCJSWBWXIPM-UHFFFAOYSA-N
XLogP7.01
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 121346331) is tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC1(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-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is OQMQCJSWBWXIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5S/c1-29(2,3)41-27(39)35-22-11-10-20(24-9-8-16-43-24)17-23(22)34-25(38)21-18-32-26(33-19-21)36-31(7)12-14-37(15-13-31)28(40)42-30(4,5)6/h8-11,16-19H,12-15H2,1-7H3,(H,34,38)(H,35,39)(H,32,33,36).
What are the key properties of tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 608.77 g/mol, XLogP of 7.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121346331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).