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

C34H38FN7O4 — CID 150039745

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

5-[2-fluoro-4-[(4-methoxy-3-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 150039745) has the molecular formula C34H38FN7O4 and a molecular weight of 627.72 g/mol. Its IUPAC name is 5-[2-fluoro-4-[(4-methoxy-3-pyridinyl)methoxy]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-[(4-methoxy-3-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 150039745
• Molecular Formula: C34H38FN7O4
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.30
• IUPAC Name: 5-[2-fluoro-4-[(4-methoxy-3-pyridinyl)methoxy]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(OCc4cnccc4OC)cc3F)c12
• InChI: InChI=1S/C34H38FN7O4/c1-41-12-14-42(15-13-41)21-23-4-6-25(7-5-23)38-34-39-32-31(33(40-34)45-17-16-43-2)28(20-37-32)27-9-8-26(18-29(27)35)46-22-24-19-36-11-10-30(24)44-3/h4-11,18-20H,12-17,21-22H2,1-3H3,(H2,37,38,39,40)
• InChIKey: DJAMSSOAMDTOBU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 109.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(4-methoxy-3-pyridinyl)methoxy]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-[(4-methoxy-3-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 150039745) is 5-[2-fluoro-4-[(4-methoxy-3-pyridinyl)methoxy]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-[(4-methoxy-3-pyridinyl)methoxy]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-[(4-methoxy-3-pyridinyl)methoxy]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(OCc4cnccc4OC)cc3F)c12.

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

The InChIKey is DJAMSSOAMDTOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O4/c1-41-12-14-42(15-13-41)21-23-4-6-25(7-5-23)38-34-39-32-31(33(40-34)45-17-16-43-2)28(20-37-32)27-9-8-26(18-29(27)35)46-22-24-19-36-11-10-30(24)44-3/h4-11,18-20H,12-17,21-22H2,1-3H3,(H2,37,38,39,40).

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

5-[2-fluoro-4-[(4-methoxy-3-pyridinyl)methoxy]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 627.72 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-[(4-methoxy-3-pyridinyl)methoxy]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 150039745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).