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

C30H38N6O5S — CID 121346312

IUPACtert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C30H38N6O5S/c1-29(2,3)40-27(38)35-22-10-9-19(24-8-7-15-42-24)16-23(22)34-25(37)20-17-31-26(32-18-20)33-21-11-13-36(14-12-21)28(39)41-30(4,5)6/h7-10,15-18,21H,11-14H2,1-6H3,(H,34,37)(H,35,38)(H,31,32,33)
InChIKeyABCFQBWSDIZDAN-UHFFFAOYSA-N
MW594.74 g/mol
LogP6.62
Rot. Bonds6

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

tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 121346312) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 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]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID121346312
Molecular FormulaC30H38N6O5S
Molecular Weight594.74 g/mol
Exact Mass594.26
IUPAC Nametert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C30H38N6O5S/c1-29(2,3)40-27(38)35-22-10-9-19(24-8-7-15-42-24)16-23(22)34-25(37)20-17-31-26(32-18-20)33-21-11-13-36(14-12-21)28(39)41-30(4,5)6/h7-10,15-18,21H,11-14H2,1-6H3,(H,34,37)(H,35,38)(H,31,32,33)
InChIKeyABCFQBWSDIZDAN-UHFFFAOYSA-N
XLogP6.62
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]piperidine-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]piperidine-1-carboxylate (CID 121346312) is tert-butyl 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-[[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-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ABCFQBWSDIZDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-29(2,3)40-27(38)35-22-10-9-19(24-8-7-15-42-24)16-23(22)34-25(37)20-17-31-26(32-18-20)33-21-11-13-36(14-12-21)28(39)41-30(4,5)6/h7-10,15-18,21H,11-14H2,1-6H3,(H,34,37)(H,35,38)(H,31,32,33).
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]piperidine-1-carboxylate?
tert-butyl 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 594.74 g/mol, XLogP of 6.62, 6 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]piperidine-1-carboxylate is sourced from PubChem (CID 121346312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).