(2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone

C26H25N5O4S — CID 71548874

IUPAC(2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone
SMILESCC1(C)CN(C(=O)c2cncc(-c3ncnc4ccc(-c5cncc(S(C)(=O)=O)c5)cc34)c2)CCO1
InChIInChI=1S/C26H25N5O4S/c1-26(2)15-31(6-7-35-26)25(32)20-8-19(12-27-13-20)24-22-10-17(4-5-23(22)29-16-30-24)18-9-21(14-28-11-18)36(3,33)34/h4-5,8-14,16H,6-7,15H2,1-3H3
InChIKeyMOEXQIVQNZGVEX-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.41
Rot. Bonds4

About (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone

(2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone (PubChem CID 71548874) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone
PubChem CID71548874
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC Name(2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone
SMILESCC1(C)CN(C(=O)c2cncc(-c3ncnc4ccc(-c5cncc(S(C)(=O)=O)c5)cc34)c2)CCO1
InChIInChI=1S/C26H25N5O4S/c1-26(2)15-31(6-7-35-26)25(32)20-8-19(12-27-13-20)24-22-10-17(4-5-23(22)29-16-30-24)18-9-21(14-28-11-18)36(3,33)34/h4-5,8-14,16H,6-7,15H2,1-3H3
InChIKeyMOEXQIVQNZGVEX-UHFFFAOYSA-N
XLogP3.41
TPSA115.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone?
The IUPAC name of (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone (CID 71548874) is (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone.
What is the SMILES notation for (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone?
The canonical SMILES for (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone is CC1(C)CN(C(=O)c2cncc(-c3ncnc4ccc(-c5cncc(S(C)(=O)=O)c5)cc34)c2)CCO1.
What is the InChIKey of (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone?
The InChIKey is MOEXQIVQNZGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-26(2)15-31(6-7-35-26)25(32)20-8-19(12-27-13-20)24-22-10-17(4-5-23(22)29-16-30-24)18-9-21(14-28-11-18)36(3,33)34/h4-5,8-14,16H,6-7,15H2,1-3H3.
What are the key properties of (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone?
(2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone has a molecular weight of 503.58 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 71548874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).