N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide

C28H25N5O2S — CID 121378099

IUPACN-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NCC(c3ccccc3)c3cccnc3)c3ccccc3n2)cc1
InChIInChI=1S/C28H25N5O2S/c1-36(34,35)33-23-15-13-21(14-16-23)27-31-26-12-6-5-11-24(26)28(32-27)30-19-25(20-8-3-2-4-9-20)22-10-7-17-29-18-22/h2-18,25,33H,19H2,1H3,(H,30,31,32)
InChIKeyBJDWTORJRALCQH-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.31
Rot. Bonds8

About N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide

N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide (PubChem CID 121378099) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
PubChem CID121378099
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC NameN-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NCC(c3ccccc3)c3cccnc3)c3ccccc3n2)cc1
InChIInChI=1S/C28H25N5O2S/c1-36(34,35)33-23-15-13-21(14-16-23)27-31-26-12-6-5-11-24(26)28(32-27)30-19-25(20-8-3-2-4-9-20)22-10-7-17-29-18-22/h2-18,25,33H,19H2,1H3,(H,30,31,32)
InChIKeyBJDWTORJRALCQH-UHFFFAOYSA-N
XLogP5.31
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide (CID 121378099) is N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2nc(NCC(c3ccccc3)c3cccnc3)c3ccccc3n2)cc1.
What is the InChIKey of N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
The InChIKey is BJDWTORJRALCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-36(34,35)33-23-15-13-21(14-16-23)27-31-26-12-6-5-11-24(26)28(32-27)30-19-25(20-8-3-2-4-9-20)22-10-7-17-29-18-22/h2-18,25,33H,19H2,1H3,(H,30,31,32).
What are the key properties of N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide has a molecular weight of 495.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 121378099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).