4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride

C100H139Cl3F4N32O7 — CID 167540566

About 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride

4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride (PubChem CID 167540566) has the molecular formula C100H139Cl3F4N32O7 and a molecular weight of 2083.78 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride.

Molecular Properties

• Compound Name: 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride
• PubChem CID: 167540566
• Molecular Formula: C100H139Cl3F4N32O7
• Molecular Weight: 2083.78 g/mol
• Exact Mass: 2081.05
• IUPAC Name: 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride
• SMILES: C.C.Cl.Cl.Cl.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C3(CC#N)CN(C(=O)OC(C)(C)C)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C3(CC#N)CNC3)n2)cn1.O=C(O)[C@@H]1CC1(F)F.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]CC1(N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)CN(C(=O)[C@@H]2CC2(F)F)C1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H32N8O2.C24H26F2N8O.C20H24N8.C15H18N6.C10H14N2O2.C4H4F2O2.2CH4.3ClH.5H2/c1-24(2,3)35-23(34)32-15-25(16-32,8-9-26)33-19-5-6-20(33)12-17(11-19)21-7-10-27-22(30-21)29-18-13-28-31(4)14-18;1-27-12-23(13-33(14-23)21(35)19-9-24(19,25)26)34-17-3-4-18(34)8-15(7-17)20-5-6-28-22(31-20)30-16-10-29-32(2)11-16;1-27-11-15(10-24-27)25-19-23-7-4-18(26-19)14-8-16-2-3-17(9-14)28(16)20(5-6-21)12-22-13-20;1-21-9-13(8-17-21)19-15-16-5-4-14(20-15)10-6-11-2-3-12(7-10)18-11;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;5-4(6)1-2(4)3(7)8;;;;;;;;;;/h7,10-11,13-14,19-20H,5-6,8,12,15-16H2,1-4H3,(H,27,29,30);5-7,10-11,17-19H,3-4,8-9,12-14H2,2H3,(H,28,30,31);4,7-8,10-11,16-17,22H,2-3,5,9,12-13H2,1H3,(H,23,25,26);4-6,8-9,11-12,18H,2-3,7H2,1H3,(H,16,19,20);5H,6-7H2,1-3H3;2H,1H2,(H,7,8);2*1H4;8*1H/t;17?,18?,19-;;;;2-;;;;;;;;;;/m.0...0........../s1
• InChIKey: ZTTPMNHLNTUMTF-RYRHZUHTSA-N
• XLogP: 16.43
• TPSA: 429.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2083.78
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride?

The IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride (CID 167540566) is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride.

What is the SMILES notation for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride?

The canonical SMILES for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride is C.C.Cl.Cl.Cl.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C3(CC#N)CN(C(=O)OC(C)(C)C)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C3(CC#N)CNC3)n2)cn1.O=C(O)[C@@H]1CC1(F)F.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]CC1(N2C3C=C(c4ccnc(Nc5cnn(C)c5)n4)CC2CC3)CN(C(=O)[C@@H]2CC2(F)F)C1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride?

The InChIKey is ZTTPMNHLNTUMTF-RYRHZUHTSA-N. The full InChI is InChI=1S/C25H32N8O2.C24H26F2N8O.C20H24N8.C15H18N6.C10H14N2O2.C4H4F2O2.2CH4.3ClH.5H2/c1-24(2,3)35-23(34)32-15-25(16-32,8-9-26)33-19-5-6-20(33)12-17(11-19)21-7-10-27-22(30-21)29-18-13-28-31(4)14-18;1-27-12-23(13-33(14-23)21(35)19-9-24(19,25)26)34-17-3-4-18(34)8-15(7-17)20-5-6-28-22(31-20)30-16-10-29-32(2)11-16;1-27-11-15(10-24-27)25-19-23-7-4-18(26-19)14-8-16-2-3-17(9-14)28(16)20(5-6-21)12-22-13-20;1-21-9-13(8-17-21)19-15-16-5-4-14(20-15)10-6-11-2-3-12(7-10)18-11;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;5-4(6)1-2(4)3(7)8;;;;;;;;;;/h7,10-11,13-14,19-20H,5-6,8,12,15-16H2,1-4H3,(H,27,29,30);5-7,10-11,17-19H,3-4,8-9,12-14H2,2H3,(H,28,30,31);4,7-8,10-11,16-17,22H,2-3,5,9,12-13H2,1H3,(H,23,25,26);4-6,8-9,11-12,18H,2-3,7H2,1H3,(H,16,19,20);5H,6-7H2,1-3H3;2H,1H2,(H,7,8);2*1H4;8*1H/t;17?,18?,19-;;;;2-;;;;;;;;;;/m.0...0........../s1.

What are the key properties of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride?

4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride has a molecular weight of 2083.78 g/mol, XLogP of 16.43, 20 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;(1S)-2,2-difluorocyclopropane-1-carboxylic acid;[(1S)-2,2-difluorocyclopropyl]-[3-(isocyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-1-yl]methanone;methane;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]azetidin-3-yl]acetonitrile;molecular hydrogen;trihydrochloride is sourced from PubChem (CID 167540566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).