5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C20H20BrN7O3 — CID 157447091

About 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 157447091) has the molecular formula C20H20BrN7O3 and a molecular weight of 486.33 g/mol. Its IUPAC name is 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 157447091
• Molecular Formula: C20H20BrN7O3
• Molecular Weight: 486.33 g/mol
• Exact Mass: 485.08
• IUPAC Name: 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)NCC(=O)N(C)C)c(Br)c13)C=NC2
• InChI: InChI=1S/C20H20BrN7O3/c1-28(2)14(29)8-23-20(30)17-16(21)15-18(24-9-25-19(15)27-17)26-12-4-10-6-22-7-11(10)5-13(12)31-3/h4-6,9H,7-8H2,1-3H3,(H,23,30)(H2,24,25,26,27)
• InChIKey: BSISIOBRGDWGJA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 124.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.33
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 157447091) is 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)NCC(=O)N(C)C)c(Br)c13)C=NC2.

What is the InChIKey of 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is BSISIOBRGDWGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN7O3/c1-28(2)14(29)8-23-20(30)17-16(21)15-18(24-9-25-19(15)27-17)26-12-4-10-6-22-7-11(10)5-13(12)31-3/h4-6,9H,7-8H2,1-3H3,(H,23,30)(H2,24,25,26,27).

What are the key properties of 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?

5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 157447091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).