tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane

C35H47N7O4S — CID 160957952

About tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane

tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 160957952) has the molecular formula C35H47N7O4S and a molecular weight of 661.87 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
• PubChem CID: 160957952
• Molecular Formula: C35H47N7O4S
• Molecular Weight: 661.87 g/mol
• Exact Mass: 661.34
• IUPAC Name: tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
• SMILES: CCC(CNc1ncc(-c2ccc3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3c2)cn1)NC(=O)OC(C)(C)C.S
• InChI: InChI=1S/C35H45N7O4.H2S/c1-8-27(40-32(43)45-34(2,3)4)20-39-31-37-18-26(19-38-31)24-12-11-23-17-25(14-13-22(23)16-24)28-21-36-30(41-28)29-10-9-15-42(29)33(44)46-35(5,6)7;/h11-14,16-19,21,27,29H,8-10,15,20H2,1-7H3,(H,36,41)(H,40,43)(H,37,38,39);1H2
• InChIKey: SWQHXSXRQHEMQH-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.87
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The IUPAC name of tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane (CID 160957952) is tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane.

What is the SMILES notation for tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The canonical SMILES for tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane is CCC(CNc1ncc(-c2ccc3cc(-c4cnc(C5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3c2)cn1)NC(=O)OC(C)(C)C.S.

What is the InChIKey of tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

The InChIKey is SWQHXSXRQHEMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O4.H2S/c1-8-27(40-32(43)45-34(2,3)4)20-39-31-37-18-26(19-38-31)24-12-11-23-17-25(14-13-22(23)16-24)28-21-36-30(41-28)29-10-9-15-42(29)33(44)46-35(5,6)7;/h11-14,16-19,21,27,29H,8-10,15,20H2,1-7H3,(H,36,41)(H,40,43)(H,37,38,39);1H2.

What are the key properties of tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane?

tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 661.87 g/mol, XLogP of 7.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 160957952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).