(4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride

C46H62ClF3N10O6 — CID 167611552

About (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride

(4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride (PubChem CID 167611552) has the molecular formula C46H62ClF3N10O6 and a molecular weight of 943.51 g/mol. Its IUPAC name is (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride.

Molecular Properties

• Compound Name: (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
• PubChem CID: 167611552
• Molecular Formula: C46H62ClF3N10O6
• Molecular Weight: 943.51 g/mol
• Exact Mass: 942.45
• IUPAC Name: (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
• SMILES: CCCC[C@](C)(CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12.CCCC[C@]1(C)COC(c2ncc(F)cc2F)=N1.COc1ccc(CN=C(N)N)c(OC)c1.Cl
• InChI: InChI=1S/C23H30FN5O3.C13H16F2N2O.C10H15N3O2.ClH/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;1-3-4-5-13(2)8-18-12(17-13)11-10(15)6-9(14)7-16-11;1-14-8-4-3-7(6-13-10(11)12)9(5-8)15-2;/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;3-5H,6H2,1-2H3,(H4,11,12,13);1H/t23-;13-;;/m11../s1
• InChIKey: IHGCWTNLZHPPLQ-GRHFGJIUSA-N
• XLogP: 8.13
• TPSA: 218.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.51
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride?

The IUPAC name of (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride (CID 167611552) is (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride.

What is the SMILES notation for (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride?

The canonical SMILES for (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride is CCCC[C@](C)(CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(F)cnc12.CCCC[C@]1(C)COC(c2ncc(F)cc2F)=N1.COc1ccc(CN=C(N)N)c(OC)c1.Cl.

What is the InChIKey of (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride?

The InChIKey is IHGCWTNLZHPPLQ-GRHFGJIUSA-N. The full InChI is InChI=1S/C23H30FN5O3.C13H16F2N2O.C10H15N3O2.ClH/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;1-3-4-5-13(2)8-18-12(17-13)11-10(15)6-9(14)7-16-11;1-14-8-4-3-7(6-13-10(11)12)9(5-8)15-2;/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;3-5H,6H2,1-2H3,(H4,11,12,13);1H/t23-;13-;;/m11../s1.

What are the key properties of (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride?

(4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride has a molecular weight of 943.51 g/mol, XLogP of 8.13, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-butyl-2-(3,5-difluoro-2-pyridinyl)-4-methyl-5H-1,3-oxazole;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol;2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride is sourced from PubChem (CID 167611552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).