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

C27H24N6O2S — CID 121378089

IUPACN-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NCC(c3ccccc3)c3ncccn3)c3ccccc3n2)cc1
InChIInChI=1S/C27H24N6O2S/c1-36(34,35)33-21-14-12-20(13-15-21)25-31-24-11-6-5-10-22(24)27(32-25)30-18-23(19-8-3-2-4-9-19)26-28-16-7-17-29-26/h2-17,23,33H,18H2,1H3,(H,30,31,32)
InChIKeyVBRVVFLLZWCYNP-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.70
Rot. Bonds8

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

N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide (PubChem CID 121378089) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
PubChem CID121378089
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC NameN-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NCC(c3ccccc3)c3ncccn3)c3ccccc3n2)cc1
InChIInChI=1S/C27H24N6O2S/c1-36(34,35)33-21-14-12-20(13-15-21)25-31-24-11-6-5-10-22(24)27(32-25)30-18-23(19-8-3-2-4-9-19)26-28-16-7-17-29-26/h2-17,23,33H,18H2,1H3,(H,30,31,32)
InChIKeyVBRVVFLLZWCYNP-UHFFFAOYSA-N
XLogP4.70
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide (CID 121378089) is N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2nc(NCC(c3ccccc3)c3ncccn3)c3ccccc3n2)cc1.
What is the InChIKey of N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
The InChIKey is VBRVVFLLZWCYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-36(34,35)33-21-14-12-20(13-15-21)25-31-24-11-6-5-10-22(24)27(32-25)30-18-23(19-8-3-2-4-9-19)26-28-16-7-17-29-26/h2-17,23,33H,18H2,1H3,(H,30,31,32).
What are the key properties of N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide has a molecular weight of 496.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-phenyl-2-pyrimidin-2-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 121378089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).