5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine

C30H33F2N7OS — CID 138479619

IUPAC5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cc(-c4cccc(NSCCCF)c4F)cc(N4CCCC4)c3n2)cn1
InChIInChI=1S/C30H33F2N7OS/c31-9-4-16-41-37-24-6-3-5-22(27(24)32)21-17-23-28(25(18-21)38-10-1-2-11-38)35-29(20-7-8-26(33)34-19-20)36-30(23)39-12-14-40-15-13-39/h3,5-8,17-19,37H,1-2,4,9-16H2,(H2,33,34)
InChIKeyQMOSRWROYVTGOY-UHFFFAOYSA-N
MW577.71 g/mol
LogP5.94
Rot. Bonds9

About 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine

5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine (PubChem CID 138479619) has the molecular formula C30H33F2N7OS and a molecular weight of 577.71 g/mol. Its IUPAC name is 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine
PubChem CID138479619
Molecular FormulaC30H33F2N7OS
Molecular Weight577.71 g/mol
Exact Mass577.24
IUPAC Name5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cc(-c4cccc(NSCCCF)c4F)cc(N4CCCC4)c3n2)cn1
InChIInChI=1S/C30H33F2N7OS/c31-9-4-16-41-37-24-6-3-5-22(27(24)32)21-17-23-28(25(18-21)38-10-1-2-11-38)35-29(20-7-8-26(33)34-19-20)36-30(23)39-12-14-40-15-13-39/h3,5-8,17-19,37H,1-2,4,9-16H2,(H2,33,34)
InChIKeyQMOSRWROYVTGOY-UHFFFAOYSA-N
XLogP5.94
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine
CID 138479882
N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide
CID 138479608
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
N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-pyrrolidin-1-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 156677356
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-[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
2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-N-pyridin-2-ylquinazolin-8-amine
CID 127029598
1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 86275814
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
1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea
CID 138479761
5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]pyridin-2-amine
CID 67514428

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine?
The IUPAC name of 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine (CID 138479619) is 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine.
What is the SMILES notation for 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine?
The canonical SMILES for 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine is Nc1ccc(-c2nc(N3CCOCC3)c3cc(-c4cccc(NSCCCF)c4F)cc(N4CCCC4)c3n2)cn1.
What is the InChIKey of 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine?
The InChIKey is QMOSRWROYVTGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7OS/c31-9-4-16-41-37-24-6-3-5-22(27(24)32)21-17-23-28(25(18-21)38-10-1-2-11-38)35-29(20-7-8-26(33)34-19-20)36-30(23)39-12-14-40-15-13-39/h3,5-8,17-19,37H,1-2,4,9-16H2,(H2,33,34).
What are the key properties of 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine?
5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine has a molecular weight of 577.71 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine is sourced from PubChem (CID 138479619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).