4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H33F3N8O3 — CID 146530196

About 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146530196) has the molecular formula C32H33F3N8O3 and a molecular weight of 634.66 g/mol. Its IUPAC name is 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 146530196
• Molecular Formula: C32H33F3N8O3
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.26
• IUPAC Name: 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)cn2C12CCC(NC(=O)CN3CCOCC3)(CC1)C2
• InChI: InChI=1S/C32H33F3N8O3/c33-32(34,35)22-5-10-37-24(15-22)40-29(45)21-3-1-20(2-4-21)23-16-43(28-26(23)27(36)38-19-39-28)31-8-6-30(18-31,7-9-31)41-25(44)17-42-11-13-46-14-12-42/h1-5,10,15-16,19H,6-9,11-14,17-18H2,(H,41,44)(H2,36,38,39)(H,37,40,45)
• InChIKey: GYPJNXSNDHBGEL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146530196) is 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)cn2C12CCC(NC(=O)CN3CCOCC3)(CC1)C2.

What is the InChIKey of 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is GYPJNXSNDHBGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O3/c33-32(34,35)22-5-10-37-24(15-22)40-29(45)21-3-1-20(2-4-21)23-16-43(28-26(23)27(36)38-19-39-28)31-8-6-30(18-31,7-9-31)41-25(44)17-42-11-13-46-14-12-42/h1-5,10,15-16,19H,6-9,11-14,17-18H2,(H,41,44)(H2,36,38,39)(H,37,40,45).

What are the key properties of 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 634.66 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-[4-[(2-morpholin-4-ylacetyl)amino]-1-bicyclo[2.2.1]heptanyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146530196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).