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

C25H24ClFN6O3S — CID 121427597

IUPACN-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
SMILESO=S(=O)(CCN1CCOCC1)Nc1cncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C25H24ClFN6O3S/c26-22-13-19(2-3-23(22)27)31-25-21-12-17(1-4-24(21)29-16-30-25)18-11-20(15-28-14-18)32-37(34,35)10-7-33-5-8-36-9-6-33/h1-4,11-16,32H,5-10H2,(H,29,30,31)
InChIKeySZBBVQVIRGWQLM-UHFFFAOYSA-N
MW543.02 g/mol
LogP4.30
Rot. Bonds8

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

N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (PubChem CID 121427597) has the molecular formula C25H24ClFN6O3S and a molecular weight of 543.02 g/mol. Its IUPAC name is N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
PubChem CID121427597
Molecular FormulaC25H24ClFN6O3S
Molecular Weight543.02 g/mol
Exact Mass542.13
IUPAC NameN-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
SMILESO=S(=O)(CCN1CCOCC1)Nc1cncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C25H24ClFN6O3S/c26-22-13-19(2-3-23(22)27)31-25-21-12-17(1-4-24(21)29-16-30-25)18-11-20(15-28-14-18)32-37(34,35)10-7-33-5-8-36-9-6-33/h1-4,11-16,32H,5-10H2,(H,29,30,31)
InChIKeySZBBVQVIRGWQLM-UHFFFAOYSA-N
XLogP4.30
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The IUPAC name of N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (CID 121427597) is N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.
What is the SMILES notation for N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The canonical SMILES for N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is O=S(=O)(CCN1CCOCC1)Nc1cncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c1.
What is the InChIKey of N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The InChIKey is SZBBVQVIRGWQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O3S/c26-22-13-19(2-3-23(22)27)31-25-21-12-17(1-4-24(21)29-16-30-25)18-11-20(15-28-14-18)32-37(34,35)10-7-33-5-8-36-9-6-33/h1-4,11-16,32H,5-10H2,(H,29,30,31).
What are the key properties of N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide has a molecular weight of 543.02 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is sourced from PubChem (CID 121427597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).