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

C25H23Cl2FN6O3S — CID 121427549

IUPACN-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
SMILESO=S(=O)(CCN1CCOCC1)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl
InChIInChI=1S/C25H23Cl2FN6O3S/c26-20-13-18(2-3-21(20)28)32-25-19-11-16(1-4-22(19)30-15-31-25)17-12-23(24(27)29-14-17)33-38(35,36)10-7-34-5-8-37-9-6-34/h1-4,11-15,33H,5-10H2,(H,30,31,32)
InChIKeyKZEKKALQVPDFBJ-UHFFFAOYSA-N
MW577.47 g/mol
LogP4.96
Rot. Bonds8

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

N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (PubChem CID 121427549) has the molecular formula C25H23Cl2FN6O3S and a molecular weight of 577.47 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
PubChem CID121427549
Molecular FormulaC25H23Cl2FN6O3S
Molecular Weight577.47 g/mol
Exact Mass576.09
IUPAC NameN-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
SMILESO=S(=O)(CCN1CCOCC1)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl
InChIInChI=1S/C25H23Cl2FN6O3S/c26-20-13-18(2-3-21(20)28)32-25-19-11-16(1-4-22(19)30-15-31-25)17-12-23(24(27)29-14-17)33-38(35,36)10-7-34-5-8-37-9-6-34/h1-4,11-15,33H,5-10H2,(H,30,31,32)
InChIKeyKZEKKALQVPDFBJ-UHFFFAOYSA-N
XLogP4.96
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.47
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-morpholin-4-ylethanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (CID 121427549) is N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is O=S(=O)(CCN1CCOCC1)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-morpholin-4-ylethanesulfonamide?
The InChIKey is KZEKKALQVPDFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN6O3S/c26-20-13-18(2-3-21(20)28)32-25-19-11-16(1-4-22(19)30-15-31-25)17-12-23(24(27)29-14-17)33-38(35,36)10-7-34-5-8-37-9-6-34/h1-4,11-15,33H,5-10H2,(H,30,31,32).
What are the key properties of N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide has a molecular weight of 577.47 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-morpholin-4-ylethanesulfonamide is sourced from PubChem (CID 121427549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).