N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide

C28H30F2N6O3S — CID 138479603

IUPACN-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide
SMILESCOc1cc(-c2cccc(NS(=O)CCCF)c2F)cc2c(N3CCOCC3C)nc(-c3ccc(N)nc3)nc12
InChIInChI=1S/C28H30F2N6O3S/c1-17-16-39-11-10-36(17)28-21-13-19(20-5-3-6-22(25(20)30)35-40(37)12-4-9-29)14-23(38-2)26(21)33-27(34-28)18-7-8-24(31)32-15-18/h3,5-8,13-15,17,35H,4,9-12,16H2,1-2H3,(H2,31,32)
InChIKeyUXKRKPNGERLAOK-UHFFFAOYSA-N
MW568.65 g/mol
LogP4.75
Rot. Bonds9

About N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide

N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide (PubChem CID 138479603) has the molecular formula C28H30F2N6O3S and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide
PubChem CID138479603
Molecular FormulaC28H30F2N6O3S
Molecular Weight568.65 g/mol
Exact Mass568.21
IUPAC NameN-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide
SMILESCOc1cc(-c2cccc(NS(=O)CCCF)c2F)cc2c(N3CCOCC3C)nc(-c3ccc(N)nc3)nc12
InChIInChI=1S/C28H30F2N6O3S/c1-17-16-39-11-10-36(17)28-21-13-19(20-5-3-6-22(25(20)30)35-40(37)12-4-9-29)14-23(38-2)26(21)33-27(34-28)18-7-8-24(31)32-15-18/h3,5-8,13-15,17,35H,4,9-12,16H2,1-2H3,(H2,31,32)
InChIKeyUXKRKPNGERLAOK-UHFFFAOYSA-N
XLogP4.75
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 118916308
N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 86273188
1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea
CID 138479761
5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine
CID 138479619
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'-[5-[6-[2-fluoro-3-(propylsulfanylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]ethane-1,2-diamine
CID 144731933
5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine
CID 138479882
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-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 156677448
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-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane
CID 162190120

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide?
The IUPAC name of 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) is N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide.
What is the SMILES notation for N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide?
The canonical SMILES for N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide is COc1cc(-c2cccc(NS(=O)CCCF)c2F)cc2c(N3CCOCC3C)nc(-c3ccc(N)nc3)nc12.
What is the InChIKey of N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide?
The InChIKey is UXKRKPNGERLAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3S/c1-17-16-39-11-10-36(17)28-21-13-19(20-5-3-6-22(25(20)30)35-40(37)12-4-9-29)14-23(38-2)26(21)33-27(34-28)18-7-8-24(31)32-15-18/h3,5-8,13-15,17,35H,4,9-12,16H2,1-2H3,(H2,31,32).
What are the key properties of N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide?
N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide has a molecular weight of 568.65 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-amino-3-pyridinyl)-8-methoxy-4-(3-methylmorpholin-4-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide is sourced from PubChem (CID 138479603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).