8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine

C19H19BrFN5 — CID 169275311

IUPAC8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2F)CC1
InChIInChI=1S/C19H19BrFN5/c1-25-7-9-26(10-8-25)17-6-5-14(11-16(17)21)23-19-22-12-13-3-2-4-15(20)18(13)24-19/h2-6,11-12H,7-10H2,1H3,(H,22,23,24)
InChIKeyCULJTSHTBRMDGN-UHFFFAOYSA-N
MW416.30 g/mol
LogP4.03
Rot. Bonds3

About 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine

8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine (PubChem CID 169275311) has the molecular formula C19H19BrFN5 and a molecular weight of 416.30 g/mol. Its IUPAC name is 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine
PubChem CID169275311
Molecular FormulaC19H19BrFN5
Molecular Weight416.30 g/mol
Exact Mass415.08
IUPAC Name8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2F)CC1
InChIInChI=1S/C19H19BrFN5/c1-25-7-9-26(10-8-25)17-6-5-14(11-16(17)21)23-19-22-12-13-3-2-4-15(20)18(13)24-19/h2-6,11-12H,7-10H2,1H3,(H,22,23,24)
InChIKeyCULJTSHTBRMDGN-UHFFFAOYSA-N
XLogP4.03
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-bromophenyl)-7-N,7-N-dimethylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328253
4-N-(3-bromophenyl)-6-N,6-N-dimethylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328261
N-(3-bromophenyl)-7-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 5328251
N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine
CID 5328260
6-Bromo-4-(4-methylpiperazin-1-yl)quinazoline
CID 720655
4-N-(2-bromophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328055
4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328082
4-[(3-Bromophenyl)amino]-6-[[2-(dimethylamino)-ethyl]amino]pyrido[3,4-d]pyrimidine
CID 5328354
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(4-ethylpiperazin-1-yl)but-2-ynamide
CID 5328964
6-bromo-N-(4-morpholinophenyl)quinazolin-4-amine
CID 1189450
6-bromo-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 2072948
N-(4-fluorophenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 921587

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine (CID 169275311) is 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine is CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2F)CC1.
What is the InChIKey of 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine?
The InChIKey is CULJTSHTBRMDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN5/c1-25-7-9-26(10-8-25)17-6-5-14(11-16(17)21)23-19-22-12-13-3-2-4-15(20)18(13)24-19/h2-6,11-12H,7-10H2,1H3,(H,22,23,24).
What are the key properties of 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine?
8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 416.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169275311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).