N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide

C23H21Cl2FN6O2S — CID 121427548

IUPACN-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
SMILESCN(C)CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl
InChIInChI=1S/C23H21Cl2FN6O2S/c1-32(2)7-8-35(33,34)31-21-10-15(12-27-22(21)25)14-3-6-20-17(9-14)23(29-13-28-20)30-16-4-5-19(26)18(24)11-16/h3-6,9-13,31H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyUNTCRECTCLAQRP-UHFFFAOYSA-N
MW535.43 g/mol
LogP5.18
Rot. Bonds8

About N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide

N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide (PubChem CID 121427548) has the molecular formula C23H21Cl2FN6O2S and a molecular weight of 535.43 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
PubChem CID121427548
Molecular FormulaC23H21Cl2FN6O2S
Molecular Weight535.43 g/mol
Exact Mass534.08
IUPAC NameN-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
SMILESCN(C)CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl
InChIInChI=1S/C23H21Cl2FN6O2S/c1-32(2)7-8-35(33,34)31-21-10-15(12-27-22(21)25)14-3-6-20-17(9-14)23(29-13-28-20)30-16-4-5-19(26)18(24)11-16/h3-6,9-13,31H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyUNTCRECTCLAQRP-UHFFFAOYSA-N
XLogP5.18
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide (CID 121427548) is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide is CN(C)CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl.
What is the InChIKey of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide?
The InChIKey is UNTCRECTCLAQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN6O2S/c1-32(2)7-8-35(33,34)31-21-10-15(12-27-22(21)25)14-3-6-20-17(9-14)23(29-13-28-20)30-16-4-5-19(26)18(24)11-16/h3-6,9-13,31H,7-8H2,1-2H3,(H,28,29,30).
What are the key properties of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide?
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide has a molecular weight of 535.43 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide is sourced from PubChem (CID 121427548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).