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

C34H37FN6O3 — CID 150938367

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

5-(2-fluoro-4-phenylmethoxyphenyl)-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 150938367) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is 5-(2-fluoro-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 150938367
• Molecular Formula: C34H37FN6O3
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.29
• IUPAC Name: 5-(2-fluoro-4-phenylmethoxyphenyl)-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(OCc4ccccc4)cc3F)c12
• InChI: InChI=1S/C34H37FN6O3/c1-40-14-16-41(17-15-40)22-24-8-10-26(11-9-24)37-34-38-32-31(33(39-34)43-19-18-42-2)29(21-36-32)28-13-12-27(20-30(28)35)44-23-25-6-4-3-5-7-25/h3-13,20-21H,14-19,22-23H2,1-2H3,(H2,36,37,38,39)
• InChIKey: LHMYKWTXKYBYKY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 87.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 150938367) is 5-(2-fluoro-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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(OCc4ccccc4)cc3F)c12.

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

The InChIKey is LHMYKWTXKYBYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-40-14-16-41(17-15-40)22-24-8-10-26(11-9-24)37-34-38-32-31(33(39-34)43-19-18-42-2)29(21-36-32)28-13-12-27(20-30(28)35)44-23-25-6-4-3-5-7-25/h3-13,20-21H,14-19,22-23H2,1-2H3,(H2,36,37,38,39).

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

5-(2-fluoro-4-phenylmethoxyphenyl)-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 596.71 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluoro-4-phenylmethoxyphenyl)-4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 150938367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).