tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride

C66H84Cl3FN12O11S2 — CID 158850711

About tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride

tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride (PubChem CID 158850711) has the molecular formula C66H84Cl3FN12O11S2 and a molecular weight of 1411.97 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride
• PubChem CID: 158850711
• Molecular Formula: C66H84Cl3FN12O11S2
• Molecular Weight: 1411.97 g/mol
• Exact Mass: 1409.49
• IUPAC Name: tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride
• SMILES: C.CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.CC(C)(C)OC(=O)NCCC(=O)O.O=S=O.O=S=O.[2H]CF.[Cl-].[NH3+][C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
• InChI: InChI=1S/C32H37ClN6O3.C24H24ClN5.C8H15NO4.CH3F.CH4.ClH.2O2S/c1-32(2,3)42-31(41)34-17-16-28(40)36-21-10-9-11-22(18-21)37-30-35-19-26(33)29(38-30)25-20-39(23-12-5-4-6-13-23)27-15-8-7-14-24(25)27;25-21-14-27-24(28-17-8-6-7-16(26)13-17)29-23(21)20-15-30(18-9-2-1-3-10-18)22-12-5-4-11-19(20)22;1-8(2,3)13-7(12)9-5-4-6(10)11;1-2;;;2*1-3-2/h4-8,12-15,19-22H,9-11,16-18H2,1-3H3,(H,34,41)(H,36,40)(H,35,37,38);1-5,9-12,14-17H,6-8,13,26H2,(H,27,28,29);4-5H2,1-3H3,(H,9,12)(H,10,11);1H3;1H4;1H;;/t21-,22+;16-,17+;;;;;;/m00....../s1/i;;;1D
• InChIKey: LHEJIOCMYCKAGN-HFMVFRTNSA-N
• XLogP: 9.07
• TPSA: 324.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.97
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride?

The IUPAC name of tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride (CID 158850711) is tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride.

What is the SMILES notation for tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride?

The canonical SMILES for tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride is C.CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.CC(C)(C)OC(=O)NCCC(=O)O.O=S=O.O=S=O.[2H]CF.[Cl-].[NH3+][C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.

What is the InChIKey of tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride?

The InChIKey is LHEJIOCMYCKAGN-HFMVFRTNSA-N. The full InChI is InChI=1S/C32H37ClN6O3.C24H24ClN5.C8H15NO4.CH3F.CH4.ClH.2O2S/c1-32(2,3)42-31(41)34-17-16-28(40)36-21-10-9-11-22(18-21)37-30-35-19-26(33)29(38-30)25-20-39(23-12-5-4-6-13-23)27-15-8-7-14-24(25)27;25-21-14-27-24(28-17-8-6-7-16(26)13-17)29-23(21)20-15-30(18-9-2-1-3-10-18)22-12-5-4-11-19(20)22;1-8(2,3)13-7(12)9-5-4-6(10)11;1-2;;;2*1-3-2/h4-8,12-15,19-22H,9-11,16-18H2,1-3H3,(H,34,41)(H,36,40)(H,35,37,38);1-5,9-12,14-17H,6-8,13,26H2,(H,27,28,29);4-5H2,1-3H3,(H,9,12)(H,10,11);1H3;1H4;1H;;/t21-,22+;16-,17+;;;;;;/m00....../s1/i;;;1D;;;;.

What are the key properties of tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride?

tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride has a molecular weight of 1411.97 g/mol, XLogP of 9.07, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate;[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]azanium;deuterio(fluoro)methane;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis(sulfur dioxide);chloride is sourced from PubChem (CID 158850711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).