2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine

C113H113F4N23O5S — CID 159163001

About 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine

2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine (PubChem CID 159163001) has the molecular formula C113H113F4N23O5S and a molecular weight of 1981.36 g/mol. Its IUPAC name is 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine
• PubChem CID: 159163001
• Molecular Formula: C113H113F4N23O5S
• Molecular Weight: 1981.36 g/mol
• Exact Mass: 1979.90
• IUPAC Name: 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine
• SMILES: CCCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1.CCc1ccn2c(-c3ccnc(NC(C)c4ccc(S(C)(=O)=O)cc4)n3)c(-c3ccc(F)cc3)nc2c1.CCc1ccn2c(-c3ccnc(N[C@@H](C)c4ccc(C)cc4)n3)c(-c3ccc(F)cc3)nc2c1.CN(CC(=O)N(C)C)Cc1ccn2c(-c3ccnc(NCc4ccc5c(c4)OCO5)n3)c(-c3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C31H30FN7O3.C28H26FN5O2S.C28H26FN5.C26H31FN6/c1-37(2)28(40)18-38(3)17-21-11-13-39-27(15-21)36-29(22-5-7-23(32)8-6-22)30(39)24-10-12-33-31(35-24)34-16-20-4-9-25-26(14-20)42-19-41-25;1-4-19-14-16-34-25(17-19)33-26(21-5-9-22(29)10-6-21)27(34)24-13-15-30-28(32-24)31-18(2)20-7-11-23(12-8-20)37(3,35)36;1-4-20-14-16-34-25(17-20)33-26(22-9-11-23(29)12-10-22)27(34)24-13-15-30-28(32-24)31-19(3)21-7-5-18(2)6-8-21;1-4-5-6-7-14-28-26-29-15-12-22(30-26)25-24(20-8-10-21(27)11-9-20)31-23-17-19(18-32(2)3)13-16-33(23)25/h4-15H,16-19H2,1-3H3,(H,33,34,35);5-18H,4H2,1-3H3,(H,30,31,32);5-17,19H,4H2,1-3H3,(H,30,31,32);8-13,15-17H,4-7,14,18H2,1-3H3,(H,28,29,30)/t;;19-;/m..0./s1
• InChIKey: KKSRCNIDCYTWKF-KJFDLJPKSA-N
• XLogP: 22.49
• TPSA: 299.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.36
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine?

The IUPAC name of 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine (CID 159163001) is 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine.

What is the SMILES notation for 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine?

The canonical SMILES for 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine is CCCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1.CCc1ccn2c(-c3ccnc(NC(C)c4ccc(S(C)(=O)=O)cc4)n3)c(-c3ccc(F)cc3)nc2c1.CCc1ccn2c(-c3ccnc(N[C@@H](C)c4ccc(C)cc4)n3)c(-c3ccc(F)cc3)nc2c1.CN(CC(=O)N(C)C)Cc1ccn2c(-c3ccnc(NCc4ccc5c(c4)OCO5)n3)c(-c3ccc(F)cc3)nc2c1.

What is the InChIKey of 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine?

The InChIKey is KKSRCNIDCYTWKF-KJFDLJPKSA-N. The full InChI is InChI=1S/C31H30FN7O3.C28H26FN5O2S.C28H26FN5.C26H31FN6/c1-37(2)28(40)18-38(3)17-21-11-13-39-27(15-21)36-29(22-5-7-23(32)8-6-22)30(39)24-10-12-33-31(35-24)34-16-20-4-9-25-26(14-20)42-19-41-25;1-4-19-14-16-34-25(17-19)33-26(21-5-9-22(29)10-6-21)27(34)24-13-15-30-28(32-24)31-18(2)20-7-11-23(12-8-20)37(3,35)36;1-4-20-14-16-34-25(17-20)33-26(22-9-11-23(29)12-10-22)27(34)24-13-15-30-28(32-24)31-19(3)21-7-5-18(2)6-8-21;1-4-5-6-7-14-28-26-29-15-12-22(30-26)25-24(20-8-10-21(27)11-9-20)31-23-17-19(18-32(2)3)13-16-33(23)25/h4-15H,16-19H2,1-3H3,(H,33,34,35);5-18H,4H2,1-3H3,(H,30,31,32);5-17,19H,4H2,1-3H3,(H,30,31,32);8-13,15-17H,4-7,14,18H2,1-3H3,(H,28,29,30)/t;;19-;/m..0./s1.

What are the key properties of 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine?

2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine has a molecular weight of 1981.36 g/mol, XLogP of 22.49, 32 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide;4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-hexylpyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]pyrimidin-2-amine;4-[7-ethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 159163001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).