tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C55H61Cl2FN10O7 — CID 161499627

About tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 161499627) has the molecular formula C55H61Cl2FN10O7 and a molecular weight of 1065.07 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 161499627
• Molecular Formula: C55H61Cl2FN10O7
• Molecular Weight: 1065.07 g/mol
• Exact Mass: 1063.41
• IUPAC Name: tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)c1.CC(C)(C)OC(=O)NCCC(=O)O.Nc1cccc(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)c1.[2H]CF
• InChI: InChI=1S/C27H28ClN5O3.C19H15ClN4.C8H15NO4.CH3F/c1-27(2,3)36-26(35)29-14-13-23(34)31-18-8-6-9-19(15-18)32-25-30-16-22(28)24(33-25)21-12-11-17-7-4-5-10-20(17)21;20-17-11-22-19(23-14-6-3-5-13(21)10-14)24-18(17)16-9-8-12-4-1-2-7-15(12)16;1-8(2,3)13-7(12)9-5-4-6(10)11;1-2/h4-10,12,15-16H,11,13-14H2,1-3H3,(H,29,35)(H,31,34)(H,30,32,33);1-7,9-11H,8,21H2,(H,22,23,24);4-5H2,1-3H3,(H,9,12)(H,10,11);1H3/i;;;1D
• InChIKey: WGQZBQYAABJALB-PBJKEDEQSA-N
• XLogP: 11.73
• TPSA: 244.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.07
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 161499627) is tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)c1.CC(C)(C)OC(=O)NCCC(=O)O.Nc1cccc(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)c1.[2H]CF.

What is the InChIKey of tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is WGQZBQYAABJALB-PBJKEDEQSA-N. The full InChI is InChI=1S/C27H28ClN5O3.C19H15ClN4.C8H15NO4.CH3F/c1-27(2,3)36-26(35)29-14-13-23(34)31-18-8-6-9-19(15-18)32-25-30-16-22(28)24(33-25)21-12-11-17-7-4-5-10-20(17)21;20-17-11-22-19(23-14-6-3-5-13(21)10-14)24-18(17)16-9-8-12-4-1-2-7-15(12)16;1-8(2,3)13-7(12)9-5-4-6(10)11;1-2/h4-10,12,15-16H,11,13-14H2,1-3H3,(H,29,35)(H,31,34)(H,30,32,33);1-7,9-11H,8,21H2,(H,22,23,24);4-5H2,1-3H3,(H,9,12)(H,10,11);1H3/i;;;1D.

What are the key properties of tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1065.07 g/mol, XLogP of 11.73, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;deuterio(fluoro)methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 161499627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).