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

C29H32F2N6O4S — CID 86273186

IUPACN-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCC(C)Oc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12
InChIInChI=1S/C29H32F2N6O4S/c1-18(2)41-24-16-20(21-5-3-6-23(26(21)31)36-42(38,39)14-4-9-30)15-22-27(24)34-28(19-7-8-25(32)33-17-19)35-29(22)37-10-12-40-13-11-37/h3,5-8,15-18,36H,4,9-14H2,1-2H3,(H2,32,33)
InChIKeyJZBIKMAGUGEITA-UHFFFAOYSA-N
MW598.68 g/mol
LogP4.81
Rot. Bonds10

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

N-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 86273186) has the molecular formula C29H32F2N6O4S and a molecular weight of 598.68 g/mol. Its IUPAC name is N-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID86273186
Molecular FormulaC29H32F2N6O4S
Molecular Weight598.68 g/mol
Exact Mass598.22
IUPAC NameN-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCC(C)Oc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3)nc(-c3ccc(N)nc3)nc12
InChIInChI=1S/C29H32F2N6O4S/c1-18(2)41-24-16-20(21-5-3-6-23(26(21)31)36-42(38,39)14-4-9-30)15-22-27(24)34-28(19-7-8-25(32)33-17-19)35-29(22)37-10-12-40-13-11-37/h3,5-8,15-18,36H,4,9-14H2,1-2H3,(H2,32,33)
InChIKeyJZBIKMAGUGEITA-UHFFFAOYSA-N
XLogP4.81
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.81
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)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 86273186) is N-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is CC(C)Oc1cc(-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)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is JZBIKMAGUGEITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O4S/c1-18(2)41-24-16-20(21-5-3-6-23(26(21)31)36-42(38,39)14-4-9-30)15-22-27(24)34-28(19-7-8-25(32)33-17-19)35-29(22)37-10-12-40-13-11-37/h3,5-8,15-18,36H,4,9-14H2,1-2H3,(H2,32,33).
What are the key properties of N-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 598.68 g/mol, XLogP of 4.81, 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)-4-morpholin-4-yl-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 86273186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).