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

C29H27N5O2S — CID 121378072

IUPACN-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)ccc1-c1nc(NCC(c2ccccc2)c2ccncc2)c2ccccc2n1
InChIInChI=1S/C29H27N5O2S/c1-20-18-23(34-37(2,35)36)12-13-24(20)29-32-27-11-7-6-10-25(27)28(33-29)31-19-26(21-8-4-3-5-9-21)22-14-16-30-17-15-22/h3-18,26,34H,19H2,1-2H3,(H,31,32,33)
InChIKeyUPQJONIXZHQPRP-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.62
Rot. Bonds8

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

N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide (PubChem CID 121378072) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
PubChem CID121378072
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC NameN-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)ccc1-c1nc(NCC(c2ccccc2)c2ccncc2)c2ccccc2n1
InChIInChI=1S/C29H27N5O2S/c1-20-18-23(34-37(2,35)36)12-13-24(20)29-32-27-11-7-6-10-25(27)28(33-29)31-19-26(21-8-4-3-5-9-21)22-14-16-30-17-15-22/h3-18,26,34H,19H2,1-2H3,(H,31,32,33)
InChIKeyUPQJONIXZHQPRP-UHFFFAOYSA-N
XLogP5.62
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide (CID 121378072) is N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide is Cc1cc(NS(C)(=O)=O)ccc1-c1nc(NCC(c2ccccc2)c2ccncc2)c2ccccc2n1.
What is the InChIKey of N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
The InChIKey is UPQJONIXZHQPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-20-18-23(34-37(2,35)36)12-13-24(20)29-32-27-11-7-6-10-25(27)28(33-29)31-19-26(21-8-4-3-5-9-21)22-14-16-30-17-15-22/h3-18,26,34H,19H2,1-2H3,(H,31,32,33).
What are the key properties of N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide?
N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide has a molecular weight of 509.64 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[4-[(2-phenyl-2-pyridin-4-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 121378072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).