6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine

C28H35FN4 — CID 126695146

IUPAC6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine
SMILESC=C(CC)N1CCC(Cc2cc3c(Nc4ccc(C)c(C)c4F)ncnc3cc2CC)CC1
InChIInChI=1S/C28H35FN4/c1-6-19(4)33-12-10-21(11-13-33)14-23-15-24-26(16-22(23)7-2)30-17-31-28(24)32-25-9-8-18(3)20(5)27(25)29/h8-9,15-17,21H,4,6-7,10-14H2,1-3,5H3,(H,30,31,32)
InChIKeyRXOGRCIFHFDHHD-UHFFFAOYSA-N
MW446.61 g/mol
LogP6.87
Rot. Bonds7

About 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine

6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine (PubChem CID 126695146) has the molecular formula C28H35FN4 and a molecular weight of 446.61 g/mol. Its IUPAC name is 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine
PubChem CID126695146
Molecular FormulaC28H35FN4
Molecular Weight446.61 g/mol
Exact Mass446.28
IUPAC Name6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine
SMILESC=C(CC)N1CCC(Cc2cc3c(Nc4ccc(C)c(C)c4F)ncnc3cc2CC)CC1
InChIInChI=1S/C28H35FN4/c1-6-19(4)33-12-10-21(11-13-33)14-23-15-24-26(16-22(23)7-2)30-17-31-28(24)32-25-9-8-18(3)20(5)27(25)29/h8-9,15-17,21H,4,6-7,10-14H2,1-3,5H3,(H,30,31,32)
InChIKeyRXOGRCIFHFDHHD-UHFFFAOYSA-N
XLogP6.87
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine with MolForge

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Related Compounds

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CID 11247522
Pazelliptine
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Revaprazan
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N-(3-bromophenyl)benzo[g]quinazolin-4-amine
CID 5328245
N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine
CID 409805
Senexin A
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N-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)quinolin-7-amine
CID 10248318
N~2~-(3,4-dimethylphenyl)-2,4-quinazolinediamine hydrochloride
CID 2975866
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
5-Methyl-6-phenylquinazoline-2,4-diamine
CID 25271556

Frequently Asked Questions

What is the IUPAC name of 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine?
The IUPAC name of 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine (CID 126695146) is 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine is C=C(CC)N1CCC(Cc2cc3c(Nc4ccc(C)c(C)c4F)ncnc3cc2CC)CC1.
What is the InChIKey of 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine?
The InChIKey is RXOGRCIFHFDHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4/c1-6-19(4)33-12-10-21(11-13-33)14-23-15-24-26(16-22(23)7-2)30-17-31-28(24)32-25-9-8-18(3)20(5)27(25)29/h8-9,15-17,21H,4,6-7,10-14H2,1-3,5H3,(H,30,31,32).
What are the key properties of 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine?
6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine has a molecular weight of 446.61 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine is sourced from PubChem (CID 126695146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).