tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate

C59H83Cl2N13O7 — CID 158371001

About tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate

tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate (PubChem CID 158371001) has the molecular formula C59H83Cl2N13O7 and a molecular weight of 1157.30 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate.

Molecular Properties

• Compound Name: tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate
• PubChem CID: 158371001
• Molecular Formula: C59H83Cl2N13O7
• Molecular Weight: 1157.30 g/mol
• Exact Mass: 1155.59
• IUPAC Name: tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate
• SMILES: CC#CC.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.CCC.CCO.Clc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.Clc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.O.O.O.O
• InChI: InChI=1S/C20H25N5O2.2C15H15ClN4.C4H6.C3H8.C2H6O.4H2O/c1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;2*16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11;1-3-4-2;1-3-2;1-2-3;;;;/h6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);2*3,5-8,11-12,14,20H,1-2,4H2;1-2H3;3H2,1-2H3;3H,2H2,1H3;4*1H2
• InChIKey: YESCTWOLJHHXMF-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 341.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.30
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate?

The IUPAC name of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate (CID 158371001) is tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate.

What is the SMILES notation for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate?

The canonical SMILES for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate is CC#CC.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.CCC.CCO.Clc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.Clc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.O.O.O.O.

What is the InChIKey of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate?

The InChIKey is YESCTWOLJHHXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.2C15H15ClN4.C4H6.C3H8.C2H6O.4H2O/c1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;2*16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11;1-3-4-2;1-3-2;1-2-3;;;;/h6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);2*3,5-8,11-12,14,20H,1-2,4H2;1-2H3;3H2,1-2H3;3H,2H2,1H3;4*1H2.

What are the key properties of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate?

tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate has a molecular weight of 1157.30 g/mol, XLogP of 8.12, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate is sourced from PubChem (CID 158371001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).