N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine)

C128H180F12N26O19 — CID 167622662

About N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine)

N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine) (PubChem CID 167622662) has the molecular formula C128H180F12N26O19 and a molecular weight of 2614.99 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine).

Molecular Properties

• Compound Name: N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine)
• PubChem CID: 167622662
• Molecular Formula: C128H180F12N26O19
• Molecular Weight: 2614.99 g/mol
• Exact Mass: 2613.37
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine)
• SMILES: C=C1CCN(C(=O)OC(C)(C)C)CC1(F)F.CC(C)(C)OC(=O)N1CCC(C=O)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(CO)C(F)(F)C1.CCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3(F)F)n2n1.CCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2nccn2n1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CCNCC3(F)F)n2n1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CCNCC3(F)F)n2n1
• InChI: InChI=1S/C37H48F2N6O6.C26H31N5O3.2C16H24F2N6O.C11H19F2NO3.C11H17F2NO3.C11H17F2NO2/c1-8-9-24(2)50-34-41-33(44(21-25-10-14-27(48-6)15-11-25)22-26-12-16-28(49-7)17-13-26)32-40-20-30(45(32)42-34)31(46)29-18-19-43(23-37(29,38)39)35(47)51-36(3,4)5;1-5-6-19(2)34-26-28-25(24-27-15-16-31(24)29-26)30(17-20-7-11-22(32-3)12-8-20)18-21-9-13-23(33-4)14-10-21;2*1-3-4-10(2)25-15-22-13(19)14-21-8-12(24(14)23-15)7-11-5-6-20-9-16(11,17)18;2*1-10(2,3)17-9(16)14-5-4-8(6-15)11(12,13)7-14;1-8-5-6-14(7-11(8,12)13)9(15)16-10(2,3)4/h10-17,20,24,29,31,46H,8-9,18-19,21-23H2,1-7H3;7-16,19H,5-6,17-18H2,1-4H3;2*8,10-11,20H,3-7,9H2,1-2H3,(H2,19,22,23);8,15H,4-7H2,1-3H3;6,8H,4-5,7H2,1-3H3;1,5-7H2,2-4H3/t24-,29?,31?;19-;2*10-,11?;;;/m0000.../s1
• InChIKey: MQVIMUZQCUOWLD-CLHZQDAVSA-N
• XLogP: 22.65
• TPSA: 504.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 38
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2614.99
LogP ≤ 5	22.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine)?

The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine) (CID 167622662) is N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine).

What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine)?

The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine) is C=C1CCN(C(=O)OC(C)(C)C)CC1(F)F.CC(C)(C)OC(=O)N1CCC(C=O)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(CO)C(F)(F)C1.CCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3(F)F)n2n1.CCC[C@H](C)Oc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2nccn2n1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CCNCC3(F)F)n2n1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CCNCC3(F)F)n2n1.

What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine)?

The InChIKey is MQVIMUZQCUOWLD-CLHZQDAVSA-N. The full InChI is InChI=1S/C37H48F2N6O6.C26H31N5O3.2C16H24F2N6O.C11H19F2NO3.C11H17F2NO3.C11H17F2NO2/c1-8-9-24(2)50-34-41-33(44(21-25-10-14-27(48-6)15-11-25)22-26-12-16-28(49-7)17-13-26)32-40-20-30(45(32)42-34)31(46)29-18-19-43(23-37(29,38)39)35(47)51-36(3,4)5;1-5-6-19(2)34-26-28-25(24-27-15-16-31(24)29-26)30(17-20-7-11-22(32-3)12-8-20)18-21-9-13-23(33-4)14-10-21;2*1-3-4-10(2)25-15-22-13(19)14-21-8-12(24(14)23-15)7-11-5-6-20-9-16(11,17)18;2*1-10(2,3)17-9(16)14-5-4-8(6-15)11(12,13)7-14;1-8-5-6-14(7-11(8,12)13)9(15)16-10(2,3)4/h10-17,20,24,29,31,46H,8-9,18-19,21-23H2,1-7H3;7-16,19H,5-6,17-18H2,1-4H3;2*8,10-11,20H,3-7,9H2,1-2H3,(H2,19,22,23);8,15H,4-7H2,1-3H3;6,8H,4-5,7H2,1-3H3;1,5-7H2,2-4H3/t24-,29?,31?;19-;2*10-,11?;;;/m0000.../s1.

What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine)?

N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine) has a molecular weight of 2614.99 g/mol, XLogP of 22.65, 38 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;tert-butyl 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-formylpiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylidenepiperidine-1-carboxylate;bis(7-[(3,3-difluoropiperidin-4-yl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine) is sourced from PubChem (CID 167622662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).