N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide

C28H31F2N7O3S — CID 138479608

IUPACN-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide
SMILESNCCOc1cc(-c2cccc(NS(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12
InChIInChI=1S/C28H31F2N7O3S/c29-7-2-14-41(38)36-22-4-1-3-20(25(22)30)19-15-21-26(23(16-19)40-11-8-31)34-27(18-5-6-24(32)33-17-18)35-28(21)37-9-12-39-13-10-37/h1,3-6,15-17,36H,2,7-14,31H2,(H2,32,33)
InChIKeyUSTNITLJNWNPML-UHFFFAOYSA-N
MW583.67 g/mol
LogP3.69
Rot. Bonds11

About N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide

N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide (PubChem CID 138479608) has the molecular formula C28H31F2N7O3S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide
PubChem CID138479608
Molecular FormulaC28H31F2N7O3S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC NameN-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide
SMILESNCCOc1cc(-c2cccc(NS(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12
InChIInChI=1S/C28H31F2N7O3S/c29-7-2-14-41(38)36-22-4-1-3-20(25(22)30)19-15-21-26(23(16-19)40-11-8-31)34-27(18-5-6-24(32)33-17-18)35-28(21)37-9-12-39-13-10-37/h1,3-6,15-17,36H,2,7-14,31H2,(H2,32,33)
InChIKeyUSTNITLJNWNPML-UHFFFAOYSA-N
XLogP3.69
TPSA141.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 86273188
5-[8-(2-fluoroethoxy)-6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-ylquinazolin-2-yl]pyrimidin-2-amine
CID 138479882
5-[6-[2-fluoro-3-(3-fluoropropylsulfanylamino)phenyl]-4-morpholin-4-yl-8-pyrrolidin-1-ylquinazolin-2-yl]pyridin-2-amine
CID 138479619
1-[4-[6-[2-fluoro-3-(propylsulfinylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-methylurea
CID 138479761
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
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
1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 86275814
(3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide
CID 144731976
N-[3-[2-(2-aminopyrimidin-5-yl)-3-ethyl-8-methoxy-4-morpholin-4-ylquinolin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 144731977
N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 156677448

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide?
The IUPAC name of N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide (CID 138479608) is N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide.
What is the SMILES notation for N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide?
The canonical SMILES for N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide is NCCOc1cc(-c2cccc(NS(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12.
What is the InChIKey of N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide?
The InChIKey is USTNITLJNWNPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3S/c29-7-2-14-41(38)36-22-4-1-3-20(25(22)30)19-15-21-26(23(16-19)40-11-8-31)34-27(18-5-6-24(32)33-17-18)35-28(21)37-9-12-39-13-10-37/h1,3-6,15-17,36H,2,7-14,31H2,(H2,32,33).
What are the key properties of N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide?
N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide has a molecular weight of 583.67 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2-aminoethoxy)-2-(6-amino-3-pyridinyl)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfinamide is sourced from PubChem (CID 138479608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).