N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide

C21H19N5O2S — CID 3233341

IUPACN-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIInChI=1S/C21H19N5O2S/c1-29(27,28)26-18-6-2-5-16(10-18)17-7-8-20-19(11-17)21(25-14-24-20)23-13-15-4-3-9-22-12-15/h2-12,14,26H,13H2,1H3,(H,23,24,25)
InChIKeyNDGLXPCLIJGSFF-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.68
Rot. Bonds6

About N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide

N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide (PubChem CID 3233341) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
PubChem CID3233341
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIInChI=1S/C21H19N5O2S/c1-29(27,28)26-18-6-2-5-16(10-18)17-7-8-20-19(11-17)21(25-14-24-20)23-13-15-4-3-9-22-12-15/h2-12,14,26H,13H2,1H3,(H,23,24,25)
InChIKeyNDGLXPCLIJGSFF-UHFFFAOYSA-N
XLogP3.68
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide (CID 3233341) is N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1.
What is the InChIKey of N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide?
The InChIKey is NDGLXPCLIJGSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-29(27,28)26-18-6-2-5-16(10-18)17-7-8-20-19(11-17)21(25-14-24-20)23-13-15-4-3-9-22-12-15/h2-12,14,26H,13H2,1H3,(H,23,24,25).
What are the key properties of N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide?
N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3233341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).