4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide

C₂₄H₂₂ClFN₆O — CID 141482988

About 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide

4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide (PubChem CID 141482988) has the molecular formula C₂₄H₂₂ClFN₆O and a molecular weight of 464.93 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide
• PubChem CID: 141482988
• Molecular Formula: C₂₄H₂₂ClFN₆O
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.15
• IUPAC Name: 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide
• SMILES: Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(Cl)cc4F)cc3)ccc2n1
• InChI: InChI=1S/C24H22ClFN6O/c25-16-5-7-18(20(26)11-16)23(33)29-10-9-14-1-3-15(4-2-14)13-30-17-6-8-21-19(12-17)22(27)32-24(28)31-21/h1-8,11-12,30H,9-10,13H2,(H,29,33)(H4,27,28,31,32)
• InChIKey: QQOMJODWAUCFNN-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 118.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.93
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide?

The IUPAC name of 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide (CID 141482988) is 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide.

What is the SMILES notation for 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide?

The canonical SMILES for 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide is Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(Cl)cc4F)cc3)ccc2n1.

What is the InChIKey of 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide?

The InChIKey is QQOMJODWAUCFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O/c25-16-5-7-18(20(26)11-16)23(33)29-10-9-14-1-3-15(4-2-14)13-30-17-6-8-21-19(12-17)22(27)32-24(28)31-21/h1-8,11-12,30H,9-10,13H2,(H,29,33)(H4,27,28,31,32).

What are the key properties of 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide?

4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide has a molecular weight of 464.93 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 141482988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141482988 — identifiers, structure, computed properties (public domain)

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