N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine

C27H30N4OS — CID 15956197

IUPACN-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine
SMILESCC(C)CCN(c1ccc(N2CCOCC2)cc1)c1ncnc2ccc(-c3cccs3)cc12
InChIInChI=1S/C27H30N4OS/c1-20(2)11-12-31(23-8-6-22(7-9-23)30-13-15-32-16-14-30)27-24-18-21(26-4-3-17-33-26)5-10-25(24)28-19-29-27/h3-10,17-20H,11-16H2,1-2H3
InChIKeyCOBQDKKIDUYQKQ-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.38
Rot. Bonds7

About N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine

N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine (PubChem CID 15956197) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine
PubChem CID15956197
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC NameN-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine
SMILESCC(C)CCN(c1ccc(N2CCOCC2)cc1)c1ncnc2ccc(-c3cccs3)cc12
InChIInChI=1S/C27H30N4OS/c1-20(2)11-12-31(23-8-6-22(7-9-23)30-13-15-32-16-14-30)27-24-18-21(26-4-3-17-33-26)5-10-25(24)28-19-29-27/h3-10,17-20H,11-16H2,1-2H3
InChIKeyCOBQDKKIDUYQKQ-UHFFFAOYSA-N
XLogP6.38
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-morpholin-4-ylphenyl)-N-propan-2-yl-6-thiophen-2-ylquinazolin-4-amine
CID 15956196
4-(7-thiophen-2-ylquinazolin-4-yl)morpholine
CID 123590034
6-[4-(diethylamino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 68878121
6-(4-methylthiophen-2-yl)-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 15956172
N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methyl-6-morpholin-4-ylquinazolin-4-amine
CID 167798321
2-[(E)-2-[4-[N-(3-methylbutyl)anilino]phenyl]ethenyl]-5-[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]benzonitrile
CID 11193268
N,N-dimethyl-6-[4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]quinazolin-4-amine
CID 126895886
4-[4-(6-bromoquinazolin-4-yl)phenyl]morpholine
CID 170641265
N-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylbenzamide
CID 117093174
4-[4-[3-(thiophen-2-ylmethyl)piperidin-1-yl]quinazolin-7-yl]morpholine
CID 53467982
N-(2-methylpropyl)-N-[[3-(4-morpholin-4-ylquinazolin-6-yl)phenyl]methyl]pyridine-2-carboxamide
CID 68942535
4-[4-(4-bromoquinolin-6-yl)phenyl]morpholine;ethane
CID 142527672

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine?
The IUPAC name of N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine (CID 15956197) is N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine?
The canonical SMILES for N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine is CC(C)CCN(c1ccc(N2CCOCC2)cc1)c1ncnc2ccc(-c3cccs3)cc12.
What is the InChIKey of N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine?
The InChIKey is COBQDKKIDUYQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-20(2)11-12-31(23-8-6-22(7-9-23)30-13-15-32-16-14-30)27-24-18-21(26-4-3-17-33-26)5-10-25(24)28-19-29-27/h3-10,17-20H,11-16H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine?
N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine has a molecular weight of 458.63 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-(4-morpholin-4-ylphenyl)-6-thiophen-2-ylquinazolin-4-amine is sourced from PubChem (CID 15956197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).