1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

C47H45F2N13O3 — CID 118239796

About 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 118239796) has the molecular formula C47H45F2N13O3 and a molecular weight of 877.96 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
• PubChem CID: 118239796
• Molecular Formula: C47H45F2N13O3
• Molecular Weight: 877.96 g/mol
• Exact Mass: 877.37
• IUPAC Name: 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
• SMILES: COc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(F)c2)c2c(n1)N(C)CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(F)c2)c2c(n1)N(C)CC2
• InChI: InChI=1S/C24H23FN6O.C23H22FN7O2/c1-14-11-19-17(21(26)32)7-4-8-20(19)31(14)24-28-22(18-9-10-30(2)23(18)29-24)27-13-15-5-3-6-16(25)12-15;1-30-10-9-16-20(26-12-13-5-3-6-14(24)11-13)28-22(29-21(16)30)31-17-8-4-7-15(19(25)32)18(17)27-23(31)33-2/h3-8,11-12H,9-10,13H2,1-2H3,(H2,26,32)(H,27,28,29);3-8,11H,9-10,12H2,1-2H3,(H2,25,32)(H,26,28,29)
• InChIKey: QIUJNFLGLVLWFH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 200.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.96
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?

The IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide (CID 118239796) is 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide.

What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?

The canonical SMILES for 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(F)c2)c2c(n1)N(C)CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccc(F)c2)c2c(n1)N(C)CC2.

What is the InChIKey of 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?

The InChIKey is QIUJNFLGLVLWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O.C23H22FN7O2/c1-14-11-19-17(21(26)32)7-4-8-20(19)31(14)24-28-22(18-9-10-30(2)23(18)29-24)27-13-15-5-3-6-16(25)12-15;1-30-10-9-16-20(26-12-13-5-3-6-14(24)11-13)28-22(29-21(16)30)31-17-8-4-7-15(19(25)32)18(17)27-23(31)33-2/h3-8,11-12H,9-10,13H2,1-2H3,(H2,26,32)(H,27,28,29);3-8,11H,9-10,12H2,1-2H3,(H2,25,32)(H,26,28,29).

What are the key properties of 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?

1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide has a molecular weight of 877.96 g/mol, XLogP of 6.24, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 118239796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).