5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C33H36FN7O3 — CID 151801393

About 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 151801393) has the molecular formula C33H36FN7O3 and a molecular weight of 597.70 g/mol. Its IUPAC name is 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 151801393
• Molecular Formula: C33H36FN7O3
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.29
• IUPAC Name: 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COCCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(OCc4cccnc4)cc3F)c12
• InChI: InChI=1S/C33H36FN7O3/c1-40-12-14-41(15-13-40)21-23-5-7-25(8-6-23)37-33-38-31-30(32(39-33)43-17-16-42-2)28(20-36-31)27-10-9-26(18-29(27)34)44-22-24-4-3-11-35-19-24/h3-11,18-20H,12-17,21-22H2,1-2H3,(H2,36,37,38,39)
• InChIKey: RYRLXVPWMWMRNY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 100.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 151801393) is 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COCCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(OCc4cccnc4)cc3F)c12.

What is the InChIKey of 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is RYRLXVPWMWMRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O3/c1-40-12-14-41(15-13-40)21-23-5-7-25(8-6-23)37-33-38-31-30(32(39-33)43-17-16-42-2)28(20-36-31)27-10-9-26(18-29(27)34)44-22-24-4-3-11-35-19-24/h3-11,18-20H,12-17,21-22H2,1-2H3,(H2,36,37,38,39).

What are the key properties of 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 597.70 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 151801393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).