N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine

C25H26N6O3S — CID 72724869

IUPACN-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(-c3cccnc3)c2n1
InChIInChI=1S/C25H26N6O3S/c1-34-23-15-20(30-11-13-31(14-12-30)35(2,32)33)8-9-22(23)28-25-27-17-19-5-3-7-21(24(19)29-25)18-6-4-10-26-16-18/h3-10,15-17H,11-14H2,1-2H3,(H,27,28,29)
InChIKeyWUSSLXWBDUXXHJ-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.53
Rot. Bonds6

About N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine

N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine (PubChem CID 72724869) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine
PubChem CID72724869
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(-c3cccnc3)c2n1
InChIInChI=1S/C25H26N6O3S/c1-34-23-15-20(30-11-13-31(14-12-30)35(2,32)33)8-9-22(23)28-25-27-17-19-5-3-7-21(24(19)29-25)18-6-4-10-26-16-18/h3-10,15-17H,11-14H2,1-2H3,(H,27,28,29)
InChIKeyWUSSLXWBDUXXHJ-UHFFFAOYSA-N
XLogP3.53
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine?
The IUPAC name of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine (CID 72724869) is N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine.
What is the SMILES notation for N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2cccc(-c3cccnc3)c2n1.
What is the InChIKey of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine?
The InChIKey is WUSSLXWBDUXXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-34-23-15-20(30-11-13-31(14-12-30)35(2,32)33)8-9-22(23)28-25-27-17-19-5-3-7-21(24(19)29-25)18-6-4-10-26-16-18/h3-10,15-17H,11-14H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine?
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine has a molecular weight of 490.59 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine is sourced from PubChem (CID 72724869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).