sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde

C76H91Cl4F3N21NaO13 — CID 160672968

About sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde

sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde (PubChem CID 160672968) has the molecular formula C76H91Cl4F3N21NaO13 and a molecular weight of 1728.49 g/mol. Its IUPAC name is sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160672968
• Molecular Formula: C76H91Cl4F3N21NaO13
• Molecular Weight: 1728.49 g/mol
• Exact Mass: 1725.57
• IUPAC Name: sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde
• SMILES: CCCC[C@H](CO)Nc1nc(N)nc2cc(OC)cnc12.CCCC[C@H](CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(Cl)cnc12.CCCC[C@H](CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(OC)cnc12.C[O-].Clc1cnc2c(Cl)nc(Cl)nc2c1.O=CC(F)(F)F.O=c1[nH]c(=O)c2ncccc2[nH]1.[Na+]
• InChI: InChI=1S/C23H31N5O4.C22H28ClN5O3.C14H21N5O2.C7H2Cl3N3.C7H5N3O2.C2HF3O.CH3O.Na/c1-5-6-7-16(14-29)26-22-21-19(10-18(31-3)13-24-21)27-23(28-22)25-12-15-8-9-17(30-2)11-20(15)32-4;1-4-5-6-16(13-29)26-21-20-18(9-15(23)12-24-20)27-22(28-21)25-11-14-7-8-17(30-2)10-19(14)31-3;1-3-4-5-9(8-20)17-13-12-11(18-14(15)19-13)6-10(21-2)7-16-12;8-3-1-4-5(11-2-3)6(9)13-7(10)12-4;11-6-5-4(2-1-3-8-5)9-7(12)10-6;3-2(4,5)1-6;1-2;/h8-11,13,16,29H,5-7,12,14H2,1-4H3,(H2,25,26,27,28);7-10,12,16,29H,4-6,11,13H2,1-3H3,(H2,25,26,27,28);6-7,9,20H,3-5,8H2,1-2H3,(H3,15,17,18,19);1-2H;1-3H,(H2,9,10,11,12);1H;1H3;/q;;;;;;-1;+1/t2*16-;9-;;;;;/m111...../s1
• InChIKey: RNEAKFMJDQBNMO-LWJYAPIPSA-N
• XLogP: 8.80
• TPSA: 475.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1728.49
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde (CID 160672968) is sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde is CCCC[C@H](CO)Nc1nc(N)nc2cc(OC)cnc12.CCCC[C@H](CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(Cl)cnc12.CCCC[C@H](CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(OC)cnc12.C[O-].Clc1cnc2c(Cl)nc(Cl)nc2c1.O=CC(F)(F)F.O=c1[nH]c(=O)c2ncccc2[nH]1.[Na+].

What is the InChIKey of sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

The InChIKey is RNEAKFMJDQBNMO-LWJYAPIPSA-N. The full InChI is InChI=1S/C23H31N5O4.C22H28ClN5O3.C14H21N5O2.C7H2Cl3N3.C7H5N3O2.C2HF3O.CH3O.Na/c1-5-6-7-16(14-29)26-22-21-19(10-18(31-3)13-24-21)27-23(28-22)25-12-15-8-9-17(30-2)11-20(15)32-4;1-4-5-6-16(13-29)26-21-20-18(9-15(23)12-24-20)27-22(28-21)25-11-14-7-8-17(30-2)10-19(14)31-3;1-3-4-5-9(8-20)17-13-12-11(18-14(15)19-13)6-10(21-2)7-16-12;8-3-1-4-5(11-2-3)6(9)13-7(10)12-4;11-6-5-4(2-1-3-8-5)9-7(12)10-6;3-2(4,5)1-6;1-2;/h8-11,13,16,29H,5-7,12,14H2,1-4H3,(H2,25,26,27,28);7-10,12,16,29H,4-6,11,13H2,1-3H3,(H2,25,26,27,28);6-7,9,20H,3-5,8H2,1-2H3,(H3,15,17,18,19);1-2H;1-3H,(H2,9,10,11,12);1H;1H3;/q;;;;;;-1;+1/t2*16-;9-;;;;;/m111...../s1.

What are the key properties of sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde?

sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1728.49 g/mol, XLogP of 8.80, 30 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;(2R)-2-[[7-chloro-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;methanolate;1H-pyrido[3,2-d]pyrimidine-2,4-dione;2,4,7-trichloropyrido[3,2-d]pyrimidine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160672968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).