N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine

C24H27FN4 — CID 68683120

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(C=Cc3cccc(F)c3)nc3ccccc23)C1
InChIInChI=1S/C24H27FN4/c25-20-8-4-5-17(14-20)11-12-23-28-22-10-2-1-9-21(22)24(29-23)27-16-19-7-3-6-18(13-19)15-26/h1-2,4-5,8-12,14,18-19H,3,6-7,13,15-16,26H2,(H,27,28,29)
InChIKeyOQUJRWWKXDFKLZ-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.12
Rot. Bonds6

About N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine (PubChem CID 68683120) has the molecular formula C24H27FN4 and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine
PubChem CID68683120
Molecular FormulaC24H27FN4
Molecular Weight390.51 g/mol
Exact Mass390.22
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(C=Cc3cccc(F)c3)nc3ccccc23)C1
InChIInChI=1S/C24H27FN4/c25-20-8-4-5-17(14-20)11-12-23-28-22-10-2-1-9-21(22)24(29-23)27-16-19-7-3-6-18(13-19)15-26/h1-2,4-5,8-12,14,18-19H,3,6-7,13,15-16,26H2,(H,27,28,29)
InChIKeyOQUJRWWKXDFKLZ-UHFFFAOYSA-N
XLogP5.12
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine (CID 68683120) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine is NCC1CCCC(CNc2nc(C=Cc3cccc(F)c3)nc3ccccc23)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine?
The InChIKey is OQUJRWWKXDFKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4/c25-20-8-4-5-17(14-20)11-12-23-28-22-10-2-1-9-21(22)24(29-23)27-16-19-7-3-6-18(13-19)15-26/h1-2,4-5,8-12,14,18-19H,3,6-7,13,15-16,26H2,(H,27,28,29).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine?
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine has a molecular weight of 390.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine is sourced from PubChem (CID 68683120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).