1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea

C30H33FN6O4S — CID 138479761

IUPAC1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea
SMILESCCCS(=O)Nc1cccc(-c2cc(OC)c3nc(-c4ccc(NC(=O)NC)cc4)nc(N4CCOCC4)c3c2)c1F
InChIInChI=1S/C30H33FN6O4S/c1-4-16-42(39)36-24-7-5-6-22(26(24)31)20-17-23-27(25(18-20)40-3)34-28(35-29(23)37-12-14-41-15-13-37)19-8-10-21(11-9-19)33-30(38)32-2/h5-11,17-18,36H,4,12-16H2,1-3H3,(H2,32,33,38)
InChIKeyMANQMVKKVZFBBC-UHFFFAOYSA-N
MW592.70 g/mol
LogP5.18
Rot. Bonds9

About 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea

1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea (PubChem CID 138479761) has the molecular formula C30H33FN6O4S and a molecular weight of 592.70 g/mol. Its IUPAC name is 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea
PubChem CID138479761
Molecular FormulaC30H33FN6O4S
Molecular Weight592.70 g/mol
Exact Mass592.23
IUPAC Name1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea
SMILESCCCS(=O)Nc1cccc(-c2cc(OC)c3nc(-c4ccc(NC(=O)NC)cc4)nc(N4CCOCC4)c3c2)c1F
InChIInChI=1S/C30H33FN6O4S/c1-4-16-42(39)36-24-7-5-6-22(26(24)31)20-17-23-27(25(18-20)40-3)34-28(35-29(23)37-12-14-41-15-13-37)19-8-10-21(11-9-19)33-30(38)32-2/h5-11,17-18,36H,4,12-16H2,1-3H3,(H2,32,33,38)
InChIKeyMANQMVKKVZFBBC-UHFFFAOYSA-N
XLogP5.18
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea with MolForge

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Related Compounds

1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 86275814
N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide
CID 138479608
2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfinamide
CID 138479743
N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide
CID 138479603
N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine
CID 144731933
N-[2-fluoro-3-[2-(1H-indazol-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-[1-(oxan-2-yl)indazol-4-yl]quinazolin-6-yl]phenyl]propane-1-sulfonamide
CID 159116129
4-[[4-[8-(6-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335029
ethyl 5-ethoxy-2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 70975255
1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine
CID 138479882
N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 86273188
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea (CID 138479761) is 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea is CCCS(=O)Nc1cccc(-c2cc(OC)c3nc(-c4ccc(NC(=O)NC)cc4)nc(N4CCOCC4)c3c2)c1F.
What is the InChIKey of 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea?
The InChIKey is MANQMVKKVZFBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4S/c1-4-16-42(39)36-24-7-5-6-22(26(24)31)20-17-23-27(25(18-20)40-3)34-28(35-29(23)37-12-14-41-15-13-37)19-8-10-21(11-9-19)33-30(38)32-2/h5-11,17-18,36H,4,12-16H2,1-3H3,(H2,32,33,38).
What are the key properties of 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea?
1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea has a molecular weight of 592.70 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 138479761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).