N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H27N7O2 — CID 90469014

About N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90469014) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 90469014
• Molecular Formula: C26H27N7O2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.22
• IUPAC Name: N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc4c3CCN4CCOC)nc3[nH]ccc23)c1
• InChI: InChI=1S/C26H27N7O2/c1-3-23(34)28-17-6-4-7-18(16-17)29-25-20-10-12-27-24(20)31-26(32-25)30-21-8-5-9-22-19(21)11-13-33(22)14-15-35-2/h3-10,12,16H,1,11,13-15H2,2H3,(H,28,34)(H3,27,29,30,31,32)
• InChIKey: QEXWZRFZHXJZMU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	4.58
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-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90469014) is N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc4c3CCN4CCOC)nc3[nH]ccc23)c1.

What is the InChIKey of N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is QEXWZRFZHXJZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-3-23(34)28-17-6-4-7-18(16-17)29-25-20-10-12-27-24(20)31-26(32-25)30-21-8-5-9-22-19(21)11-13-33(22)14-15-35-2/h3-10,12,16H,1,11,13-15H2,2H3,(H,28,34)(H3,27,29,30,31,32).

What are the key properties of N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 469.55 g/mol, XLogP of 4.58, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[1-(2-methoxyethyl)-2,3-dihydroindol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90469014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).