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

C34H38FN7O3 — CID 150682135

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 150682135) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 150682135
• Molecular Formula: C34H38FN7O3
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.30
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3nc(OCCOC)c4c(-c5ccc(OCc6ccccn6)cc5F)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C34H38FN7O3/c1-3-41-14-16-42(17-15-41)22-24-7-9-25(10-8-24)38-34-39-32-31(33(40-34)44-19-18-43-2)29(21-37-32)28-12-11-27(20-30(28)35)45-23-26-6-4-5-13-36-26/h4-13,20-21H,3,14-19,22-23H2,1-2H3,(H2,37,38,39,40)
• InChIKey: JICDRNWISZCYMG-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 100.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	5.64
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 N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 150682135) is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

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

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3nc(OCCOC)c4c(-c5ccc(OCc6ccccn6)cc5F)c[nH]c4n3)cc2)CC1.

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

The InChIKey is JICDRNWISZCYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-3-41-14-16-42(17-15-41)22-24-7-9-25(10-8-24)38-34-39-32-31(33(40-34)44-19-18-43-2)29(21-37-32)28-12-11-27(20-30(28)35)45-23-26-6-4-5-13-36-26/h4-13,20-21H,3,14-19,22-23H2,1-2H3,(H2,37,38,39,40).

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 611.72 g/mol, XLogP of 5.64, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 150682135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).