4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide

C25H24F3N7O3S — CID 67101428

IUPAC4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide
SMILESNc1ncc(-c2ccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3c2OC2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C25H24F3N7O3S/c26-25(27,28)20-11-15(13-32-23(20)29)19-6-1-14-12-33-24(34-16-2-4-18(5-3-16)39(30,36)37)35-21(14)22(19)38-17-7-9-31-10-8-17/h1-6,11-13,17,31H,7-10H2,(H2,29,32)(H2,30,36,37)(H,33,34,35)
InChIKeyNPMKBTTWWNBYMS-UHFFFAOYSA-N
MW559.57 g/mol
LogP3.81
Rot. Bonds6

About 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide

4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67101428) has the molecular formula C25H24F3N7O3S and a molecular weight of 559.57 g/mol. Its IUPAC name is 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide
PubChem CID67101428
Molecular FormulaC25H24F3N7O3S
Molecular Weight559.57 g/mol
Exact Mass559.16
IUPAC Name4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide
SMILESNc1ncc(-c2ccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3c2OC2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C25H24F3N7O3S/c26-25(27,28)20-11-15(13-32-23(20)29)19-6-1-14-12-33-24(34-16-2-4-18(5-3-16)39(30,36)37)35-21(14)22(19)38-17-7-9-31-10-8-17/h1-6,11-13,17,31H,7-10H2,(H2,29,32)(H2,30,36,37)(H,33,34,35)
InChIKeyNPMKBTTWWNBYMS-UHFFFAOYSA-N
XLogP3.81
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide (CID 67101428) is 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide is Nc1ncc(-c2ccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3c2OC2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is NPMKBTTWWNBYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3S/c26-25(27,28)20-11-15(13-32-23(20)29)19-6-1-14-12-33-24(34-16-2-4-18(5-3-16)39(30,36)37)35-21(14)22(19)38-17-7-9-31-10-8-17/h1-6,11-13,17,31H,7-10H2,(H2,29,32)(H2,30,36,37)(H,33,34,35).
What are the key properties of 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide?
4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 559.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-8-piperidin-4-yloxyquinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67101428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).