4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide

C25H26ClN7O2S — CID 67102239

IUPAC4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc(Cl)cc(-c4ccc(NCCN5CCCC5)nc4)c3n2)cc1
InChIInChI=1S/C25H26ClN7O2S/c26-19-13-18-16-30-25(31-20-4-6-21(7-5-20)36(27,34)35)32-24(18)22(14-19)17-3-8-23(29-15-17)28-9-12-33-10-1-2-11-33/h3-8,13-16H,1-2,9-12H2,(H,28,29)(H2,27,34,35)(H,30,31,32)
InChIKeyMXEIKWPYMBTGCM-UHFFFAOYSA-N
MW524.05 g/mol
LogP4.24
Rot. Bonds8

About 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide

4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67102239) has the molecular formula C25H26ClN7O2S and a molecular weight of 524.05 g/mol. Its IUPAC name is 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID67102239
Molecular FormulaC25H26ClN7O2S
Molecular Weight524.05 g/mol
Exact Mass523.16
IUPAC Name4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc(Cl)cc(-c4ccc(NCCN5CCCC5)nc4)c3n2)cc1
InChIInChI=1S/C25H26ClN7O2S/c26-19-13-18-16-30-25(31-20-4-6-21(7-5-20)36(27,34)35)32-24(18)22(14-19)17-3-8-23(29-15-17)28-9-12-33-10-1-2-11-33/h3-8,13-16H,1-2,9-12H2,(H,28,29)(H2,27,34,35)(H,30,31,32)
InChIKeyMXEIKWPYMBTGCM-UHFFFAOYSA-N
XLogP4.24
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.05
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide (CID 67102239) is 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3cc(Cl)cc(-c4ccc(NCCN5CCCC5)nc4)c3n2)cc1.
What is the InChIKey of 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is MXEIKWPYMBTGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2S/c26-19-13-18-16-30-25(31-20-4-6-21(7-5-20)36(27,34)35)32-24(18)22(14-19)17-3-8-23(29-15-17)28-9-12-33-10-1-2-11-33/h3-8,13-16H,1-2,9-12H2,(H,28,29)(H2,27,34,35)(H,30,31,32).
What are the key properties of 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?
4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 524.05 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67102239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).