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

C35H40FN7O3 — CID 150334837

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 150334837) has the molecular formula C35H40FN7O3 and a molecular weight of 625.75 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]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-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 150334837
• Molecular Formula: C35H40FN7O3
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.32
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3nc(OCCOC)c4c(-c5ccc(OCc6ncccc6C)cc5F)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C35H40FN7O3/c1-4-42-14-16-43(17-15-42)22-25-7-9-26(10-8-25)39-35-40-33-32(34(41-35)45-19-18-44-3)29(21-38-33)28-12-11-27(20-30(28)36)46-23-31-24(2)6-5-13-37-31/h5-13,20-21H,4,14-19,22-23H2,1-3H3,(H2,38,39,40,41)
• InChIKey: GQLITRCSLFCUTG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 100.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	5.95
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-[(3-methyl-2-pyridinyl)methoxy]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-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 150334837) is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]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-[(3-methyl-2-pyridinyl)methoxy]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-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3nc(OCCOC)c4c(-c5ccc(OCc6ncccc6C)cc5F)c[nH]c4n3)cc2)CC1.

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

The InChIKey is GQLITRCSLFCUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O3/c1-4-42-14-16-43(17-15-42)22-25-7-9-26(10-8-25)39-35-40-33-32(34(41-35)45-19-18-44-3)29(21-38-33)28-12-11-27(20-30(28)36)46-23-31-24(2)6-5-13-37-31/h5-13,20-21H,4,14-19,22-23H2,1-3H3,(H2,38,39,40,41).

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

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-[2-fluoro-4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 625.75 g/mol, XLogP of 5.95, 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-[(3-methyl-2-pyridinyl)methoxy]phenyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 150334837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).