N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine

C26H27N5O3S — CID 72724868

IUPACN-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(-c3ccccc3)c2n1
InChIInChI=1S/C26H27N5O3S/c1-34-24-17-21(30-13-15-31(16-14-30)35(2,32)33)11-12-23(24)28-26-27-18-20-9-6-10-22(25(20)29-26)19-7-4-3-5-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,27,28,29)
InChIKeyNFLDWKYDSOOEFG-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.13
Rot. Bonds6

About N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine

N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine (PubChem CID 72724868) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine
PubChem CID72724868
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(-c3ccccc3)c2n1
InChIInChI=1S/C26H27N5O3S/c1-34-24-17-21(30-13-15-31(16-14-30)35(2,32)33)11-12-23(24)28-26-27-18-20-9-6-10-22(25(20)29-26)19-7-4-3-5-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,27,28,29)
InChIKeyNFLDWKYDSOOEFG-UHFFFAOYSA-N
XLogP4.13
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine?
The IUPAC name of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine (CID 72724868) is N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine.
What is the SMILES notation for N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(-c3ccccc3)c2n1.
What is the InChIKey of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine?
The InChIKey is NFLDWKYDSOOEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-34-24-17-21(30-13-15-31(16-14-30)35(2,32)33)11-12-23(24)28-26-27-18-20-9-6-10-22(25(20)29-26)19-7-4-3-5-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine?
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine has a molecular weight of 489.60 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine is sourced from PubChem (CID 72724868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).