4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine

C28H27N6O3S- — CID 174830349

IUPAC4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine
SMILESN#CCCN(c1ccc(-c2cccc3cnc(Nc4cccc(CN5CCOCC5)c4)nc23)cc1)S(=O)[O-]
InChIInChI=1S/C28H28N6O3S/c29-12-3-13-34(38(35)36)25-10-8-22(9-11-25)26-7-2-5-23-19-30-28(32-27(23)26)31-24-6-1-4-21(18-24)20-33-14-16-37-17-15-33/h1-2,4-11,18-19H,3,13-17,20H2,(H,35,36)(H,30,31,32)/p-1
InChIKeyAPDXDJVTSOEEIW-UHFFFAOYSA-M
MW527.63 g/mol
LogP4.39
Rot. Bonds9

About 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine

4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine (PubChem CID 174830349) has the molecular formula C28H27N6O3S- and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine
PubChem CID174830349
Molecular FormulaC28H27N6O3S-
Molecular Weight527.63 g/mol
Exact Mass527.19
IUPAC Name4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine
SMILESN#CCCN(c1ccc(-c2cccc3cnc(Nc4cccc(CN5CCOCC5)c4)nc23)cc1)S(=O)[O-]
InChIInChI=1S/C28H28N6O3S/c29-12-3-13-34(38(35)36)25-10-8-22(9-11-25)26-7-2-5-23-19-30-28(32-27(23)26)31-24-6-1-4-21(18-24)20-33-14-16-37-17-15-33/h1-2,4-11,18-19H,3,13-17,20H2,(H,35,36)(H,30,31,32)/p-1
InChIKeyAPDXDJVTSOEEIW-UHFFFAOYSA-M
XLogP4.39
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine with MolForge

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Related Compounds

2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline
CID 175199458
2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile
CID 44554784
6-(2-methylphenyl)-N-[3-(morpholin-4-ylmethyl)phenyl]-5H-cyclopenta[d]pyrimidin-2-amine
CID 159000817
8-(4-methoxyphenyl)-N-[3-(2-piperazin-1-ylethyl)phenyl]quinazolin-2-amine
CID 175205439
4-[[8-(morpholin-4-ylmethyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101719
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
6-[(8-chloroquinazolin-2-yl)amino]-N,2-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 56961527
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
CID 169275281
3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide
CID 68622843
6-chloro-N-[3-(1-methylpyrazol-4-yl)-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
CID 59325650
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine?
The IUPAC name of 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine (CID 174830349) is 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine is N#CCCN(c1ccc(-c2cccc3cnc(Nc4cccc(CN5CCOCC5)c4)nc23)cc1)S(=O)[O-].
What is the InChIKey of 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine?
The InChIKey is APDXDJVTSOEEIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N6O3S/c29-12-3-13-34(38(35)36)25-10-8-22(9-11-25)26-7-2-5-23-19-30-28(32-27(23)26)31-24-6-1-4-21(18-24)20-33-14-16-37-17-15-33/h1-2,4-11,18-19H,3,13-17,20H2,(H,35,36)(H,30,31,32)/p-1.
What are the key properties of 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine?
4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine has a molecular weight of 527.63 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine is sourced from PubChem (CID 174830349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).