3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

C28H33N7O3 — CID 68521168

About 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide

3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (PubChem CID 68521168) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
• PubChem CID: 68521168
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
• SMILES: Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(OCCN(C)C)c3)c12
• InChI: InChI=1S/C28H33N7O3/c1-17(2)32-27(36)20-7-6-8-21(13-20)33-28(37)34-22-10-9-19(14-23(22)38-12-11-35(4)5)25-24-18(3)15-29-26(24)31-16-30-25/h6-10,13-17H,11-12H2,1-5H3,(H,32,36)(H,29,30,31)(H2,33,34,37)
• InChIKey: YHPJIZMLBPMBAN-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 124.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?

The IUPAC name of 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide (CID 68521168) is 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(OCCN(C)C)c3)c12.

What is the InChIKey of 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?

The InChIKey is YHPJIZMLBPMBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-17(2)32-27(36)20-7-6-8-21(13-20)33-28(37)34-22-10-9-19(14-23(22)38-12-11-35(4)5)25-24-18(3)15-29-26(24)31-16-30-25/h6-10,13-17H,11-12H2,1-5H3,(H,32,36)(H,29,30,31)(H2,33,34,37).

What are the key properties of 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide?

3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide has a molecular weight of 515.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 68521168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).