6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

C20H21ClFN5 — CID 25178342

IUPAC6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccc(F)cc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H21ClFN5/c1-26-8-10-27(11-9-26)20-24-18-7-4-15(21)12-17(18)19(25-20)23-13-14-2-5-16(22)6-3-14/h2-7,12H,8-11,13H2,1H3,(H,23,24,25)
InChIKeyNYWIKXXMAMSNGQ-UHFFFAOYSA-N
MW385.87 g/mol
LogP3.79
Rot. Bonds4

About 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 25178342) has the molecular formula C20H21ClFN5 and a molecular weight of 385.87 g/mol. Its IUPAC name is 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID25178342
Molecular FormulaC20H21ClFN5
Molecular Weight385.87 g/mol
Exact Mass385.15
IUPAC Name6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccc(F)cc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H21ClFN5/c1-26-8-10-27(11-9-26)20-24-18-7-4-15(21)12-17(18)19(25-20)23-13-14-2-5-16(22)6-3-14/h2-7,12H,8-11,13H2,1H3,(H,23,24,25)
InChIKeyNYWIKXXMAMSNGQ-UHFFFAOYSA-N
XLogP3.79
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 25178342) is 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is CN1CCN(c2nc(NCc3ccc(F)cc3)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is NYWIKXXMAMSNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5/c1-26-8-10-27(11-9-26)20-24-18-7-4-15(21)12-17(18)19(25-20)23-13-14-2-5-16(22)6-3-14/h2-7,12H,8-11,13H2,1H3,(H,23,24,25).
What are the key properties of 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 385.87 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 25178342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).