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

C47H45F2N13O3 — CID 118240163

IUPAC1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)N(C)CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)N(C)CC2
InChIInChI=1S/C24H23FN6O.C23H22FN7O2/c1-14-11-18-17(22(26)32)7-4-8-20(18)31(14)24-28-19-9-10-30(2)21(19)23(29-24)27-13-15-5-3-6-16(25)12-15;1-30-10-9-16-19(30)21(26-12-13-5-3-6-14(24)11-13)29-22(27-16)31-17-8-4-7-15(20(25)32)18(17)28-23(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,26,27,29)
InChIKeyLUJSNEIMOSUCKG-UHFFFAOYSA-N
MW877.96 g/mol
LogP6.24
Rot. Bonds11

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

1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 118240163) has the molecular formula C47H45F2N13O3 and a molecular weight of 877.96 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
PubChem CID118240163
Molecular FormulaC47H45F2N13O3
Molecular Weight877.96 g/mol
Exact Mass877.37
IUPAC Name1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)N(C)CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)N(C)CC2
InChIInChI=1S/C24H23FN6O.C23H22FN7O2/c1-14-11-18-17(22(26)32)7-4-8-20(18)31(14)24-28-19-9-10-30(2)21(19)23(29-24)27-13-15-5-3-6-16(25)12-15;1-30-10-9-16-19(30)21(26-12-13-5-3-6-14(24)11-13)29-22(27-16)31-17-8-4-7-15(20(25)32)18(17)28-23(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,26,27,29)
InChIKeyLUJSNEIMOSUCKG-UHFFFAOYSA-N
XLogP6.24
TPSA200.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.96
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide (CID 118240163) is 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)N(C)CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(F)c3)n1)N(C)CC2.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The InChIKey is LUJSNEIMOSUCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O.C23H22FN7O2/c1-14-11-18-17(22(26)32)7-4-8-20(18)31(14)24-28-19-9-10-30(2)21(19)23(29-24)27-13-15-5-3-6-16(25)12-15;1-30-10-9-16-19(30)21(26-12-13-5-3-6-14(24)11-13)29-22(27-16)31-17-8-4-7-15(20(25)32)18(17)28-23(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,26,27,29).
What are the key properties of 1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-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]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide;1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 118240163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).