4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine

C21H19BrFN7 — CID 167869437

IUPAC4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine
SMILESNc1ccc(CNc2nc(NCCc3cnccn3)nc3c(Br)cccc23)c(F)c1
InChIInChI=1S/C21H19BrFN7/c22-17-3-1-2-16-19(17)29-21(27-7-6-15-12-25-8-9-26-15)30-20(16)28-11-13-4-5-14(24)10-18(13)23/h1-5,8-10,12H,6-7,11,24H2,(H2,27,28,29,30)
InChIKeyDBHFXYQFCNLQKY-UHFFFAOYSA-N
MW468.33 g/mol
LogP4.17
Rot. Bonds7

About 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine

4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine (PubChem CID 167869437) has the molecular formula C21H19BrFN7 and a molecular weight of 468.33 g/mol. Its IUPAC name is 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine
PubChem CID167869437
Molecular FormulaC21H19BrFN7
Molecular Weight468.33 g/mol
Exact Mass467.09
IUPAC Name4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine
SMILESNc1ccc(CNc2nc(NCCc3cnccn3)nc3c(Br)cccc23)c(F)c1
InChIInChI=1S/C21H19BrFN7/c22-17-3-1-2-16-19(17)29-21(27-7-6-15-12-25-8-9-26-15)30-20(16)28-11-13-4-5-14(24)10-18(13)23/h1-5,8-10,12H,6-7,11,24H2,(H2,27,28,29,30)
InChIKeyDBHFXYQFCNLQKY-UHFFFAOYSA-N
XLogP4.17
TPSA101.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine (CID 167869437) is 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine is Nc1ccc(CNc2nc(NCCc3cnccn3)nc3c(Br)cccc23)c(F)c1.
What is the InChIKey of 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine?
The InChIKey is DBHFXYQFCNLQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN7/c22-17-3-1-2-16-19(17)29-21(27-7-6-15-12-25-8-9-26-15)30-20(16)28-11-13-4-5-14(24)10-18(13)23/h1-5,8-10,12H,6-7,11,24H2,(H2,27,28,29,30).
What are the key properties of 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine?
4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine has a molecular weight of 468.33 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-amino-2-fluorophenyl)methyl]-8-bromo-2-N-(2-pyrazin-2-ylethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 167869437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).