1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea

C34H34FN7O5S — CID 86275814

IUPAC1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCCCS(=O)(=O)Nc1cccc(-c2cc(OC)c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CCOCC4)c3c2)c1F
InChIInChI=1S/C34H34FN7O5S/c1-3-19-48(44,45)41-28-6-4-5-26(30(28)35)23-20-27-31(29(21-23)46-2)39-32(40-33(27)42-15-17-47-18-16-42)22-7-9-24(10-8-22)37-34(43)38-25-11-13-36-14-12-25/h4-14,20-21,41H,3,15-19H2,1-2H3,(H2,36,37,38,43)
InChIKeyGRZLPWDCAOYDJI-UHFFFAOYSA-N
MW671.76 g/mol
LogP6.14
Rot. Bonds10

About 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 86275814) has the molecular formula C34H34FN7O5S and a molecular weight of 671.76 g/mol. Its IUPAC name is 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID86275814
Molecular FormulaC34H34FN7O5S
Molecular Weight671.76 g/mol
Exact Mass671.23
IUPAC Name1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCCCS(=O)(=O)Nc1cccc(-c2cc(OC)c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CCOCC4)c3c2)c1F
InChIInChI=1S/C34H34FN7O5S/c1-3-19-48(44,45)41-28-6-4-5-26(30(28)35)23-20-27-31(29(21-23)46-2)39-32(40-33(27)42-15-17-47-18-16-42)22-7-9-24(10-8-22)37-34(43)38-25-11-13-36-14-12-25/h4-14,20-21,41H,3,15-19H2,1-2H3,(H2,36,37,38,43)
InChIKeyGRZLPWDCAOYDJI-UHFFFAOYSA-N
XLogP6.14
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.76
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea
CID 138479761
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
N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 86273188
N'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine
CID 144731933
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
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-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 156677445
N-[3-[2-(2-aminopyrimidin-4-yl)-8-methoxy-4-morpholin-4-ylquinazolin-6-yl]-2,4-difluorophenyl]-2,6-difluorobenzenesulfonamide
CID 126504825
N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 118916308
5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine
CID 138479882
1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44599028
1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601280

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 86275814) is 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea is CCCS(=O)(=O)Nc1cccc(-c2cc(OC)c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CCOCC4)c3c2)c1F.
What is the InChIKey of 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is GRZLPWDCAOYDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O5S/c1-3-19-48(44,45)41-28-6-4-5-26(30(28)35)23-20-27-31(29(21-23)46-2)39-32(40-33(27)42-15-17-47-18-16-42)22-7-9-24(10-8-22)37-34(43)38-25-11-13-36-14-12-25/h4-14,20-21,41H,3,15-19H2,1-2H3,(H2,36,37,38,43).
What are the key properties of 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 671.76 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 86275814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).