5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione

C31H32N8O4 — CID 166493609

About 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione

5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 166493609) has the molecular formula C31H32N8O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 166493609
• Molecular Formula: C31H32N8O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.25
• IUPAC Name: 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5c[nH]c(=O)[nH]c5=O)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C31H32N8O4/c1-37-26-21(9-18(11-24(26)43-2)30(41)39-14-17-6-8-22(39)25(17)32)35-28(37)23-10-16-5-7-20(19-12-33-31(42)36-29(19)40)34-27(16)38(23)13-15-3-4-15/h5,7,9-12,15,17,22,25H,3-4,6,8,13-14,32H2,1-2H3,(H2,33,36,40,42)/t17?,22?,25-/m1/s1
• InChIKey: NORYLKDIJBBIBL-DGOOTMLLSA-N
• XLogP: 2.61
• TPSA: 156.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione (CID 166493609) is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5c[nH]c(=O)[nH]c5=O)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione?

The InChIKey is NORYLKDIJBBIBL-DGOOTMLLSA-N. The full InChI is InChI=1S/C31H32N8O4/c1-37-26-21(9-18(11-24(26)43-2)30(41)39-14-17-6-8-22(39)25(17)32)35-28(37)23-10-16-5-7-20(19-12-33-31(42)36-29(19)40)34-27(16)38(23)13-15-3-4-15/h5,7,9-12,15,17,22,25H,3-4,6,8,13-14,32H2,1-2H3,(H2,33,36,40,42)/t17?,22?,25-/m1/s1.

What are the key properties of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione?

5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 580.65 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166493609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).