4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide

C31H32N6O5 — CID 155309210

About 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide

4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide (PubChem CID 155309210) has the molecular formula C31H32N6O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide
• PubChem CID: 155309210
• Molecular Formula: C31H32N6O5
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.24
• IUPAC Name: 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CCOC4)c(OC)c3)c3c(N)ncnc3n2C2COC2)cc1
• InChI: InChI=1S/C31H32N6O5/c1-17(2)30(38)35-20-7-4-18(5-8-20)27-25(26-28(32)33-16-34-29(26)37(27)22-14-42-15-22)19-6-9-23(24(12-19)40-3)31(39)36-21-10-11-41-13-21/h4-9,12,16,21-22H,1,10-11,13-15H2,2-3H3,(H,35,38)(H,36,39)(H2,32,33,34)
• InChIKey: NNYKBADRDGHODZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide?

The IUPAC name of 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide (CID 155309210) is 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide.

What is the SMILES notation for 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide?

The canonical SMILES for 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NC4CCOC4)c(OC)c3)c3c(N)ncnc3n2C2COC2)cc1.

What is the InChIKey of 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide?

The InChIKey is NNYKBADRDGHODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5/c1-17(2)30(38)35-20-7-4-18(5-8-20)27-25(26-28(32)33-16-34-29(26)37(27)22-14-42-15-22)19-6-9-23(24(12-19)40-3)31(39)36-21-10-11-41-13-21/h4-9,12,16,21-22H,1,10-11,13-15H2,2-3H3,(H,35,38)(H,36,39)(H2,32,33,34).

What are the key properties of 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide?

4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide has a molecular weight of 568.63 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 155309210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).