tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide)

C74H80Cl2N12O11S2 — CID 157095743

About tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide)

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide) (PubChem CID 157095743) has the molecular formula C74H80Cl2N12O11S2 and a molecular weight of 1448.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide).

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide)
• PubChem CID: 157095743
• Molecular Formula: C74H80Cl2N12O11S2
• Molecular Weight: 1448.57 g/mol
• Exact Mass: 1446.49
• IUPAC Name: tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide)
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Cc1c(-c2nc(N[C@@H]3CCC[C@H](N)C3)ncc2Cl)c2ccccc2n1-c1ccccc1.Cc1c(-c2nc(N[C@@H]3CCC[C@H](NC(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)C3)ncc2Cl)c2ccccc2n1-c1ccccc1.O=S=O.O=S=O
• InChI: InChI=1S/C37H39ClN6O3.C25H26ClN5.C12H15NO4.2O2S/c1-23-32(29-15-8-9-16-31(29)44(23)28-13-6-5-7-14-28)33-30(38)22-39-35(43-33)41-27-12-10-11-26(21-27)40-34(45)24-17-19-25(20-18-24)42-36(46)47-37(2,3)4;1-16-23(20-12-5-6-13-22(20)31(16)19-10-3-2-4-11-19)24-21(26)15-28-25(30-24)29-18-9-7-8-17(27)14-18;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;2*1-3-2/h5-9,13-20,22,26-27H,10-12,21H2,1-4H3,(H,40,45)(H,42,46)(H,39,41,43);2-6,10-13,15,17-18H,7-9,14,27H2,1H3,(H,28,29,30);4-7H,1-3H3,(H,13,16)(H,14,15);;/t26-,27+;17-,18+;;;/m00.../s1
• InChIKey: AFEOUCPUIADWGG-LVWHQRRISA-N
• XLogP: 15.67
• TPSA: 322.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1448.57
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide)?

The IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide) (CID 157095743) is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide).

What is the SMILES notation for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide)?

The canonical SMILES for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide) is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Cc1c(-c2nc(N[C@@H]3CCC[C@H](N)C3)ncc2Cl)c2ccccc2n1-c1ccccc1.Cc1c(-c2nc(N[C@@H]3CCC[C@H](NC(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)C3)ncc2Cl)c2ccccc2n1-c1ccccc1.O=S=O.O=S=O.

What is the InChIKey of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide)?

The InChIKey is AFEOUCPUIADWGG-LVWHQRRISA-N. The full InChI is InChI=1S/C37H39ClN6O3.C25H26ClN5.C12H15NO4.2O2S/c1-23-32(29-15-8-9-16-31(29)44(23)28-13-6-5-7-14-28)33-30(38)22-39-35(43-33)41-27-12-10-11-26(21-27)40-34(45)24-17-19-25(20-18-24)42-36(46)47-37(2,3)4;1-16-23(20-12-5-6-13-22(20)31(16)19-10-3-2-4-11-19)24-21(26)15-28-25(30-24)29-18-9-7-8-17(27)14-18;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;2*1-3-2/h5-9,13-20,22,26-27H,10-12,21H2,1-4H3,(H,40,45)(H,42,46)(H,39,41,43);2-6,10-13,15,17-18H,7-9,14,27H2,1H3,(H,28,29,30);4-7H,1-3H3,(H,13,16)(H,14,15);;/t26-,27+;17-,18+;;;/m00.../s1.

What are the key properties of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide)?

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide) has a molecular weight of 1448.57 g/mol, XLogP of 15.67, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide) is sourced from PubChem (CID 157095743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).