7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine

C26H29FN6 — CID 69081546

IUPAC7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine
SMILESCN1C(N)=Nc2cc(-c3c(F)cccc3N3CCN(Cc4ccccc4)CC3)ccc2C1N
InChIInChI=1S/C26H29FN6/c1-31-25(28)20-11-10-19(16-22(20)30-26(31)29)24-21(27)8-5-9-23(24)33-14-12-32(13-15-33)17-18-6-3-2-4-7-18/h2-11,16,25H,12-15,17,28H2,1H3,(H2,29,30)
InChIKeyUHKSUNFBFPQPOY-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.66
Rot. Bonds4

About 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine

7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine (PubChem CID 69081546) has the molecular formula C26H29FN6 and a molecular weight of 444.56 g/mol. Its IUPAC name is 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine.

Molecular Properties

Compound Name7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine
PubChem CID69081546
Molecular FormulaC26H29FN6
Molecular Weight444.56 g/mol
Exact Mass444.24
IUPAC Name7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine
SMILESCN1C(N)=Nc2cc(-c3c(F)cccc3N3CCN(Cc4ccccc4)CC3)ccc2C1N
InChIInChI=1S/C26H29FN6/c1-31-25(28)20-11-10-19(16-22(20)30-26(31)29)24-21(27)8-5-9-23(24)33-14-12-32(13-15-33)17-18-6-3-2-4-7-18/h2-11,16,25H,12-15,17,28H2,1H3,(H2,29,30)
InChIKeyUHKSUNFBFPQPOY-UHFFFAOYSA-N
XLogP3.66
TPSA74.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 75426954
N'-[(3,5-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboximidamide
CID 75467034
N'-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboximidamide
CID 18709584
N-(3'-fluoro-2-biphenylyl)-4-methylpiperazine-1-carboxamidine
CID 19089171
N'-(4-fluoro-2-phenylphenyl)-4-methylpiperazine-1-carboximidamide
CID 19089189
N'-[2-(2-fluorophenyl)phenyl]-4-methylpiperazine-1-carboximidamide
CID 19089232
N'-(5-fluoro-2-phenylphenyl)-4-methylpiperazine-1-carboximidamide
CID 19089308
2-[4-(4-fluorophenyl)piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine
CID 20541186
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3a,4,5,6-tetrahydro-1H-perimidine
CID 20541281
6-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-9-methyl-11H-benzo[b][1,4]benzodiazepine
CID 21093444
10-[(4-fluorophenyl)methyl]-5-phenyl-3,5-dihydro-2H-imidazo[2,1-b]quinazoline
CID 23336414
2-[(1S,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,2-diphenylethyl]guanidine
CID 45254826

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine?
The IUPAC name of 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine (CID 69081546) is 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine.
What is the SMILES notation for 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine?
The canonical SMILES for 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine is CN1C(N)=Nc2cc(-c3c(F)cccc3N3CCN(Cc4ccccc4)CC3)ccc2C1N.
What is the InChIKey of 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine?
The InChIKey is UHKSUNFBFPQPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6/c1-31-25(28)20-11-10-19(16-22(20)30-26(31)29)24-21(27)8-5-9-23(24)33-14-12-32(13-15-33)17-18-6-3-2-4-7-18/h2-11,16,25H,12-15,17,28H2,1H3,(H2,29,30).
What are the key properties of 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine?
7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine has a molecular weight of 444.56 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]-3-methyl-4H-quinazoline-2,4-diamine is sourced from PubChem (CID 69081546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).