[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone

C105H117F3N22O6 — CID 167577923

About [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone

[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone (PubChem CID 167577923) has the molecular formula C105H117F3N22O6 and a molecular weight of 1840.23 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone
• PubChem CID: 167577923
• Molecular Formula: C105H117F3N22O6
• Molecular Weight: 1840.23 g/mol
• Exact Mass: 1838.95
• IUPAC Name: [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone
• SMILES: CCc1cnc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3c2COCC3)nc1.C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nc3ccccn23)[C@@H]1CNc1ccc(C(F)(F)F)cn1.Cc1ccc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3c2COCC3)nc1.Cc1cnc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3ccccc23)nc1
• InChI: InChI=1S/C27H26F3N5O.C26H32N6O2.C26H28N6O.C26H31N5O2/c1-18-8-7-15-34(21(18)17-32-22-13-12-20(16-31-22)27(28,29)30)26(36)25-24(19-9-3-2-4-10-19)33-23-11-5-6-14-35(23)25;1-3-19-14-27-26(28-15-19)29-16-21-18(2)8-7-11-31(21)25(33)23-22-17-34-13-12-32(22)30-24(23)20-9-5-4-6-10-20;1-18-15-27-26(28-16-18)29-17-22-19(2)9-8-13-31(22)25(33)23-21-12-6-7-14-32(21)30-24(23)20-10-4-3-5-11-20;1-18-10-11-23(27-15-18)28-16-21-19(2)7-6-12-30(21)26(32)24-22-17-33-14-13-31(22)29-25(24)20-8-4-3-5-9-20/h2-6,9-14,16,18,21H,7-8,15,17H2,1H3,(H,31,32);4-6,9-10,14-15,18,21H,3,7-8,11-13,16-17H2,1-2H3,(H,27,28,29);3-7,10-12,14-16,19,22H,8-9,13,17H2,1-2H3,(H,27,28,29);3-5,8-11,15,19,21H,6-7,12-14,16-17H2,1-2H3,(H,27,28)/t2*18-,21-;19-,22-;19-,21-/m1111/s1
• InChIKey: GUAXJQNBKNNQMB-MLIJSWBMSA-N
• XLogP: 18.14
• TPSA: 295.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.23
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone?

The IUPAC name of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone (CID 167577923) is [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone.

What is the SMILES notation for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone?

The canonical SMILES for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone is CCc1cnc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3c2COCC3)nc1.C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nc3ccccn23)[C@@H]1CNc1ccc(C(F)(F)F)cn1.Cc1ccc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3c2COCC3)nc1.Cc1cnc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3ccccc23)nc1.

What is the InChIKey of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone?

The InChIKey is GUAXJQNBKNNQMB-MLIJSWBMSA-N. The full InChI is InChI=1S/C27H26F3N5O.C26H32N6O2.C26H28N6O.C26H31N5O2/c1-18-8-7-15-34(21(18)17-32-22-13-12-20(16-31-22)27(28,29)30)26(36)25-24(19-9-3-2-4-10-19)33-23-11-5-6-14-35(23)25;1-3-19-14-27-26(28-15-19)29-16-21-18(2)8-7-11-31(21)25(33)23-22-17-34-13-12-32(22)30-24(23)20-9-5-4-6-10-20;1-18-15-27-26(28-16-18)29-17-22-19(2)9-8-13-31(22)25(33)23-21-12-6-7-14-32(21)30-24(23)20-10-4-3-5-11-20;1-18-10-11-23(27-15-18)28-16-21-19(2)7-6-12-30(21)26(32)24-22-17-33-14-13-31(22)29-25(24)20-8-4-3-5-9-20/h2-6,9-14,16,18,21H,7-8,15,17H2,1H3,(H,31,32);4-6,9-10,14-15,18,21H,3,7-8,11-13,16-17H2,1-2H3,(H,27,28,29);3-7,10-12,14-16,19,22H,8-9,13,17H2,1-2H3,(H,27,28,29);3-5,8-11,15,19,21H,6-7,12-14,16-17H2,1-2H3,(H,27,28)/t2*18-,21-;19-,22-;19-,21-/m1111/s1.

What are the key properties of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone?

[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone has a molecular weight of 1840.23 g/mol, XLogP of 18.14, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone is sourced from PubChem (CID 167577923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).