tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C105H125ClF7N23O9S — CID 158759730

About tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 158759730) has the molecular formula C105H125ClF7N23O9S and a molecular weight of 2053.81 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 158759730
• Molecular Formula: C105H125ClF7N23O9S
• Molecular Weight: 2053.81 g/mol
• Exact Mass: 2051.93
• IUPAC Name: tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCCCCN(C)C[C@@H]2COCCN2C(=O)OC(C)(C)C)c1.CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCCCCN)c1.COC(=O)C1=C(CN2CCOC[C@H]2CN(C)CCCCCCOc2cc(N3CCc4nc(-c5ncccn5)ncc4C3C)cc(F)c2F)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C46H50ClF3N10O4S.C35H47F2N7O4.C24H28F2N6O/c1-28-33-24-54-43(42-51-12-8-13-52-42)55-36(33)11-16-60(28)30-22-35(49)40(50)38(23-30)64-18-7-5-4-6-15-58(2)25-31-27-63-19-17-59(31)26-37-39(46(61)62-3)41(32-10-9-29(48)21-34(32)47)57-44(56-37)45-53-14-20-65-45;1-24-27-21-40-33(32-38-12-10-13-39-32)41-29(27)11-15-43(24)25-19-28(36)31(37)30(20-25)47-17-9-7-6-8-14-42(5)22-26-23-46-18-16-44(26)34(45)48-35(2,3)4;1-16-18-15-30-24(23-28-9-6-10-29-23)31-20(18)7-11-32(16)17-13-19(25)22(26)21(14-17)33-12-5-3-2-4-8-27/h8-10,12-14,20-24,28,31,41H,4-7,11,15-19,25-27H2,1-3H3,(H,56,57);10,12-13,19-21,24,26H,6-9,11,14-18,22-23H2,1-5H3;6,9-10,13-16H,2-5,7-8,11-12,27H2,1H3/t28?,31-,41+;24?,26-;/m11./s1
• InChIKey: IOMXZDPNXVQUSD-LPNOAIOESA-N
• XLogP: 17.45
• TPSA: 339.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.81
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 158759730) is tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCCCCN(C)C[C@@H]2COCCN2C(=O)OC(C)(C)C)c1.CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCCCCN)c1.COC(=O)C1=C(CN2CCOC[C@H]2CN(C)CCCCCCOc2cc(N3CCc4nc(-c5ncccn5)ncc4C3C)cc(F)c2F)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is IOMXZDPNXVQUSD-LPNOAIOESA-N. The full InChI is InChI=1S/C46H50ClF3N10O4S.C35H47F2N7O4.C24H28F2N6O/c1-28-33-24-54-43(42-51-12-8-13-52-42)55-36(33)11-16-60(28)30-22-35(49)40(50)38(23-30)64-18-7-5-4-6-15-58(2)25-31-27-63-19-17-59(31)26-37-39(46(61)62-3)41(32-10-9-29(48)21-34(32)47)57-44(56-37)45-53-14-20-65-45;1-24-27-21-40-33(32-38-12-10-13-39-32)41-29(27)11-15-43(24)25-19-28(36)31(37)30(20-25)47-17-9-7-6-8-14-42(5)22-26-23-46-18-16-44(26)34(45)48-35(2,3)4;1-16-18-15-30-24(23-28-9-6-10-29-23)31-20(18)7-11-32(16)17-13-19(25)22(26)21(14-17)33-12-5-3-2-4-8-27/h8-10,12-14,20-24,28,31,41H,4-7,11,15-19,25-27H2,1-3H3,(H,56,57);10,12-13,19-21,24,26H,6-9,11,14-18,22-23H2,1-5H3;6,9-10,13-16H,2-5,7-8,11-12,27H2,1H3/t28?,31-,41+;24?,26-;/m11./s1.

What are the key properties of tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 2053.81 g/mol, XLogP of 17.45, 38 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholine-4-carboxylate;6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexan-1-amine;methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 158759730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).