(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde

C41H57F5N10O5 — CID 157459366

About (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde

(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde (PubChem CID 157459366) has the molecular formula C41H57F5N10O5 and a molecular weight of 865.97 g/mol. Its IUPAC name is (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157459366
• Molecular Formula: C41H57F5N10O5
• Molecular Weight: 865.97 g/mol
• Exact Mass: 865.45
• IUPAC Name: (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde
• SMILES: CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12.CCCC[C@](C)(CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C23H30FN5O3.C14H20FN5O.C2HF3O.C2H6/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;1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11;3-2(4,5)1-6;1-2/h7-8,10-11,13,30H,5-6,9,12,14H2,1-4H3,(H2,26,27,28,29);6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20);1H;1-2H3/t23-;14-;;/m11../s1/i;;;1D
• InChIKey: BTSZBBXHMVUQOG-OCMLOCDCSA-N
• XLogP: 8.02
• TPSA: 215.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	865.97
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde (CID 157459366) is (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde is CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12.CCCC[C@](C)(CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12.O=CC(F)(F)F.[2H]CC.

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

The InChIKey is BTSZBBXHMVUQOG-OCMLOCDCSA-N. The full InChI is InChI=1S/C23H30FN5O3.C14H20FN5O.C2HF3O.C2H6/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;1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11;3-2(4,5)1-6;1-2/h7-8,10-11,13,30H,5-6,9,12,14H2,1-4H3,(H2,26,27,28,29);6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20);1H;1-2H3/t23-;14-;;/m11../s1/i;;;1D.

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

(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde has a molecular weight of 865.97 g/mol, XLogP of 8.02, 17 rotatable bonds, 6 hydrogen bond donors, and 15 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;deuterioethane;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157459366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).