tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine

C90H127F10N27O11 — CID 158304424

About tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine

tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine (PubChem CID 158304424) has the molecular formula C90H127F10N27O11 and a molecular weight of 1953.16 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine
• PubChem CID: 158304424
• Molecular Formula: C90H127F10N27O11
• Molecular Weight: 1953.16 g/mol
• Exact Mass: 1952.00
• IUPAC Name: tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine
• SMILES: C.CC(C)(C)OC(=O)N1CC[C@@H](CN)[C@H](O)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1.CCN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.CCNCc1ccc(-n2cccn2)cc1.Fc1ncnc(F)c1F.NC(=O)CN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1.O[C@@H]1CCCC[C@H]1CNc1ncnc(F)c1F
• InChI: InChI=1S/C24H31FN8O2.C15H22F2N4O3.C12H17F2N5O2.C12H15N3.C11H15F2N3O.C11H22N2O3.C4HF3N2.CH4/c1-2-32(13-17-4-6-19(7-5-17)33-10-3-9-30-33)24-22(25)23(28-16-29-24)27-12-18-8-11-31(14-20(18)34)15-21(26)35;1-15(2,3)24-14(23)21-5-4-9(10(22)7-21)6-18-13-11(16)12(17)19-8-20-13;13-10-11(14)17-6-18-12(10)16-3-7-1-2-19(4-8(7)20)5-9(15)21;1-2-13-10-11-4-6-12(7-5-11)15-9-3-8-14-15;12-9-10(13)15-6-16-11(9)14-5-7-3-1-2-4-8(7)17;1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13;5-2-3(6)8-1-9-4(2)7;/h3-7,9-10,16,18,20,34H,2,8,11-15H2,1H3,(H2,26,35)(H,27,28,29);8-10,22H,4-7H2,1-3H3,(H,18,19,20);6-8,20H,1-5H2,(H2,15,21)(H,16,17,18);3-9,13H,2,10H2,1H3;6-8,17H,1-5H2,(H,14,15,16);8-9,14H,4-7,12H2,1-3H3;1H;1H4/t18-,20+;9-,10+;7-,8+;;7-,8+;8-,9+;;/m000.00../s1
• InChIKey: GMXBVPIGWNGHCR-HBQKEJADSA-N
• XLogP: 8.32
• TPSA: 506.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1953.16
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine?

The IUPAC name of tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine (CID 158304424) is tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine.

What is the SMILES notation for tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine?

The canonical SMILES for tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine is C.CC(C)(C)OC(=O)N1CC[C@@H](CN)[C@H](O)C1.CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1.CCN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.CCNCc1ccc(-n2cccn2)cc1.Fc1ncnc(F)c1F.NC(=O)CN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1.O[C@@H]1CCCC[C@H]1CNc1ncnc(F)c1F.

What is the InChIKey of tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine?

The InChIKey is GMXBVPIGWNGHCR-HBQKEJADSA-N. The full InChI is InChI=1S/C24H31FN8O2.C15H22F2N4O3.C12H17F2N5O2.C12H15N3.C11H15F2N3O.C11H22N2O3.C4HF3N2.CH4/c1-2-32(13-17-4-6-19(7-5-17)33-10-3-9-30-33)24-22(25)23(28-16-29-24)27-12-18-8-11-31(14-20(18)34)15-21(26)35;1-15(2,3)24-14(23)21-5-4-9(10(22)7-21)6-18-13-11(16)12(17)19-8-20-13;13-10-11(14)17-6-18-12(10)16-3-7-1-2-19(4-8(7)20)5-9(15)21;1-2-13-10-11-4-6-12(7-5-11)15-9-3-8-14-15;12-9-10(13)15-6-16-11(9)14-5-7-3-1-2-4-8(7)17;1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13;5-2-3(6)8-1-9-4(2)7;/h3-7,9-10,16,18,20,34H,2,8,11-15H2,1H3,(H2,26,35)(H,27,28,29);8-10,22H,4-7H2,1-3H3,(H,18,19,20);6-8,20H,1-5H2,(H2,15,21)(H,16,17,18);3-9,13H,2,10H2,1H3;6-8,17H,1-5H2,(H,14,15,16);8-9,14H,4-7,12H2,1-3H3;1H;1H4/t18-,20+;9-,10+;7-,8+;;7-,8+;8-,9+;;/m000.00../s1.

What are the key properties of tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine?

tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine has a molecular weight of 1953.16 g/mol, XLogP of 8.32, 26 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate;cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol;2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;2-[(3S,4S)-4-[[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide;methane;N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine;4,5,6-trifluoropyrimidine is sourced from PubChem (CID 158304424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).