N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide

C30H27ClN8O2 — CID 123296452

About N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide

N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide (PubChem CID 123296452) has the molecular formula C30H27ClN8O2 and a molecular weight of 567.05 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
• PubChem CID: 123296452
• Molecular Formula: C30H27ClN8O2
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.19
• IUPAC Name: N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
• SMILES: CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1
• InChI: InChI=1S/C30H27ClN8O2/c1-39(2)14-4-7-26(40)35-22-10-8-19(9-11-22)29(41)36-23-5-3-6-24(16-23)37-30-34-18-25(31)27(38-30)21-15-20-12-13-32-28(20)33-17-21/h3-13,15-18H,14H2,1-2H3,(H,32,33)(H,35,40)(H,36,41)(H,34,37,38)
• InChIKey: QOPLZGZOVVLAOF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 127.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

The IUPAC name of N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide (CID 123296452) is N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

The canonical SMILES for N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide is CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.

What is the InChIKey of N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

The InChIKey is QOPLZGZOVVLAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN8O2/c1-39(2)14-4-7-26(40)35-22-10-8-19(9-11-22)29(41)36-23-5-3-6-24(16-23)37-30-34-18-25(31)27(38-30)21-15-20-12-13-32-28(20)33-17-21/h3-13,15-18H,14H2,1-2H3,(H,32,33)(H,35,40)(H,36,41)(H,34,37,38).

What are the key properties of N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide?

N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide has a molecular weight of 567.05 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide is sourced from PubChem (CID 123296452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).