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

C28H30F2N6O4S — CID 86272949

IUPACN-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12
InChIInChI=1S/C28H30F2N6O4S/c1-2-40-23-16-19(20-5-3-6-22(25(20)30)35-41(37,38)14-4-9-29)15-21-26(23)33-27(18-7-8-24(31)32-17-18)34-28(21)36-10-12-39-13-11-36/h3,5-8,15-17,35H,2,4,9-14H2,1H3,(H2,31,32)
InChIKeyHYAZGKVOQNPTBA-UHFFFAOYSA-N
MW584.65 g/mol
LogP4.42
Rot. Bonds10

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

N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86272949) has the molecular formula C28H30F2N6O4S and a molecular weight of 584.65 g/mol. Its IUPAC name is N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID86272949
Molecular FormulaC28H30F2N6O4S
Molecular Weight584.65 g/mol
Exact Mass584.20
IUPAC NameN-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12
InChIInChI=1S/C28H30F2N6O4S/c1-2-40-23-16-19(20-5-3-6-22(25(20)30)35-41(37,38)14-4-9-29)15-21-26(23)33-27(18-7-8-24(31)32-17-18)34-28(21)36-10-12-39-13-11-36/h3,5-8,15-17,35H,2,4,9-14H2,1H3,(H2,31,32)
InChIKeyHYAZGKVOQNPTBA-UHFFFAOYSA-N
XLogP4.42
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 86272949) is N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is CCOc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12.
What is the InChIKey of N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is HYAZGKVOQNPTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O4S/c1-2-40-23-16-19(20-5-3-6-22(25(20)30)35-41(37,38)14-4-9-29)15-21-26(23)33-27(18-7-8-24(31)32-17-18)34-28(21)36-10-12-39-13-11-36/h3,5-8,15-17,35H,2,4,9-14H2,1H3,(H2,31,32).
What are the key properties of N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 584.65 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6-amino-3-pyridinyl)-8-ethoxy-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86272949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).