tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C64H89ClF2N16O8 — CID 167696077

About tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 167696077) has the molecular formula C64H89ClF2N16O8 and a molecular weight of 1283.97 g/mol. Its IUPAC name is tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 167696077
• Molecular Formula: C64H89ClF2N16O8
• Molecular Weight: 1283.97 g/mol
• Exact Mass: 1282.67
• IUPAC Name: tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCC(/N=C/C(N)=CN)C(F)C1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn([C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C32H43FN8O4.C19H23ClN4O2.C13H23FN4O2/c1-20(2)44-25-17-40(18-25)30(42)35-14-23-8-7-22(13-21(23)3)27-9-11-34-29(38-27)37-24-15-36-41(16-24)28-10-12-39(19-26(28)33)31(43)45-32(4,5)6;1-12(2)26-16-10-24(11-16)19(25)22-9-15-5-4-14(8-13(15)3)17-6-7-21-18(20)23-17;1-13(2,3)20-12(19)18-5-4-11(10(14)8-18)17-7-9(16)6-15/h7-9,11,13,15-16,20,25-26,28H,10,12,14,17-19H2,1-6H3,(H,35,42)(H,34,37,38);4-8,12,16H,9-11H2,1-3H3,(H,22,25);6-7,10-11H,4-5,8,15-16H2,1-3H3/b;;9-6?,17-7+/t26-,28-;;/m0../s1
• InChIKey: QKQPGCHBSUANSB-JHIKASAVSA-N
• XLogP: 9.82
• TPSA: 288.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.97
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The IUPAC name of tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 167696077) is tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

What is the SMILES notation for tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The canonical SMILES for tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is CC(C)(C)OC(=O)N1CCC(/N=C/C(N)=CN)C(F)C1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.Cc1cc(-c2ccnc(Nc3cnn([C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The InChIKey is QKQPGCHBSUANSB-JHIKASAVSA-N. The full InChI is InChI=1S/C32H43FN8O4.C19H23ClN4O2.C13H23FN4O2/c1-20(2)44-25-17-40(18-25)30(42)35-14-23-8-7-22(13-21(23)3)27-9-11-34-29(38-27)37-24-15-36-41(16-24)28-10-12-39(19-26(28)33)31(43)45-32(4,5)6;1-12(2)26-16-10-24(11-16)19(25)22-9-15-5-4-14(8-13(15)3)17-6-7-21-18(20)23-17;1-13(2,3)20-12(19)18-5-4-11(10(14)8-18)17-7-9(16)6-15/h7-9,11,13,15-16,20,25-26,28H,10,12,14,17-19H2,1-6H3,(H,35,42)(H,34,37,38);4-8,12,16H,9-11H2,1-3H3,(H,22,25);6-7,10-11H,4-5,8,15-16H2,1-3H3/b;;9-6?,17-7+/t26-,28-;;/m0../s1.

What are the key properties of tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 1283.97 g/mol, XLogP of 9.82, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2,3-diaminoprop-2-enylideneamino)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 167696077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).