3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine

C23H28N6O3S — CID 163613502

IUPAC3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine
SMILESCC(/N=C(\C=CN)c1ccc[nH]1)c1nc(OC2CCN(S(C)(=O)=O)CC2)c2ccccc2n1
InChIInChI=1S/C23H28N6O3S/c1-16(26-21(9-12-24)20-8-5-13-25-20)22-27-19-7-4-3-6-18(19)23(28-22)32-17-10-14-29(15-11-17)33(2,30)31/h3-9,12-13,16-17,25H,10-11,14-15,24H2,1-2H3/b12-9?,26-21+
InChIKeyMPVBFGFTTZXPRO-UCNMUTAESA-N
MW468.58 g/mol
LogP2.78
Rot. Bonds7

About 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine

3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine (PubChem CID 163613502) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine.

Molecular Properties

Compound Name3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine
PubChem CID163613502
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine
SMILESCC(/N=C(\C=CN)c1ccc[nH]1)c1nc(OC2CCN(S(C)(=O)=O)CC2)c2ccccc2n1
InChIInChI=1S/C23H28N6O3S/c1-16(26-21(9-12-24)20-8-5-13-25-20)22-27-19-7-4-3-6-18(19)23(28-22)32-17-10-14-29(15-11-17)33(2,30)31/h3-9,12-13,16-17,25H,10-11,14-15,24H2,1-2H3/b12-9?,26-21+
InChIKeyMPVBFGFTTZXPRO-UCNMUTAESA-N
XLogP2.78
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 160565396
N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine
CID 71142632
4-[[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]amino]quinoline-3-carbonitrile
CID 71142677
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
CID 92753658
2-[(1R)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
CID 92753657
4-cyclohexyloxy-2-[(1S)-1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline
CID 92753659
4-cyclohexyloxy-2-[(1S)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline
CID 92753661
4-cyclopentyloxyquinazoline-2-carboxylic acid
CID 55251807
4-cyclobutyloxyquinazolin-2-amine
CID 80873380
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534
1-(8-methyl-7H-purin-6-yl)-2-[1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]hydrazine
CID 91608065
3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 145496921

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine?
The IUPAC name of 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine (CID 163613502) is 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine.
What is the SMILES notation for 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine?
The canonical SMILES for 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine is CC(/N=C(\C=CN)c1ccc[nH]1)c1nc(OC2CCN(S(C)(=O)=O)CC2)c2ccccc2n1.
What is the InChIKey of 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine?
The InChIKey is MPVBFGFTTZXPRO-UCNMUTAESA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-16(26-21(9-12-24)20-8-5-13-25-20)22-27-19-7-4-3-6-18(19)23(28-22)32-17-10-14-29(15-11-17)33(2,30)31/h3-9,12-13,16-17,25H,10-11,14-15,24H2,1-2H3/b12-9?,26-21+.
What are the key properties of 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine?
3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine has a molecular weight of 468.58 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethylimino]-3-(1H-pyrrol-2-yl)prop-1-en-1-amine is sourced from PubChem (CID 163613502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).