(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate

C55H68F9N15O7 — CID 157265726

About (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate

(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate (PubChem CID 157265726) has the molecular formula C55H68F9N15O7 and a molecular weight of 1222.23 g/mol. Its IUPAC name is (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate
• PubChem CID: 157265726
• Molecular Formula: C55H68F9N15O7
• Molecular Weight: 1222.23 g/mol
• Exact Mass: 1221.53
• IUPAC Name: (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate
• SMILES: CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12.CCCC[C@](C)(CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12.CCCC[C@](C)(COC(=O)C(F)(F)F)Nc1nc(NC(=O)C(F)(F)F)nc2cc(F)cnc12
• InChI: InChI=1S/C23H30FN5O3.C18H18F7N5O3.C14H20FN5O/c1-5-6-9-23(2,14-30)29-21-20-18(10-16(24)13-25-20)27-22(28-21)26-12-15-7-8-17(31-3)11-19(15)32-4;1-3-4-5-16(2,8-33-14(32)18(23,24)25)30-12-11-10(6-9(19)7-26-11)27-15(28-12)29-13(31)17(20,21)22;1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h7-8,10-11,13,30H,5-6,9,12,14H2,1-4H3,(H2,26,27,28,29);6-7H,3-5,8H2,1-2H3,(H2,27,28,29,30,31);6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t23-;16-;14-/m111/s1
• InChIKey: AXYZBVNTDJDCRG-ZHQHCRPXSA-N
• XLogP: 10.38
• TPSA: 304.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1222.23
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate?

The IUPAC name of (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate (CID 157265726) is (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate is CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12.CCCC[C@](C)(CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12.CCCC[C@](C)(COC(=O)C(F)(F)F)Nc1nc(NC(=O)C(F)(F)F)nc2cc(F)cnc12.

What is the InChIKey of (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate?

The InChIKey is AXYZBVNTDJDCRG-ZHQHCRPXSA-N. The full InChI is InChI=1S/C23H30FN5O3.C18H18F7N5O3.C14H20FN5O/c1-5-6-9-23(2,14-30)29-21-20-18(10-16(24)13-25-20)27-22(28-21)26-12-15-7-8-17(31-3)11-19(15)32-4;1-3-4-5-16(2,8-33-14(32)18(23,24)25)30-12-11-10(6-9(19)7-26-11)27-15(28-12)29-13(31)17(20,21)22;1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h7-8,10-11,13,30H,5-6,9,12,14H2,1-4H3,(H2,26,27,28,29);6-7H,3-5,8H2,1-2H3,(H2,27,28,29,30,31);6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t23-;16-;14-/m111/s1.

What are the key properties of (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate?

(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate has a molecular weight of 1222.23 g/mol, XLogP of 10.38, 25 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;[(2R)-2-[[7-fluoro-2-[(2,2,2-trifluoroacetyl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 157265726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).